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D-MPNN
Coordination Complexes
7058 complexes in database
7058
Total
4834
Ru
1295
Ir
339
Rh
337
Os
253
Re
Metal
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Os
Re
Rh
Ru
Ox. State
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Donor atoms
Has 3D struct
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#6008
Ir(3)
donors: {"N": 5}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C1CC(c2ccccn2)=NN1c1ccccc1.[Cl-]
1 meas.
MOL
3D
#6007
Ir(3)
donors: {"N": 7}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2ccccn2)=NN1c1ccccc1.[Cl-]
1 meas.
MOL
3D
#6006
Ir(3)
donors: {"N": 5}
O=c1c(-c2cc3c4cccnc4c4ncccc4c3[nH]2)coc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
#6005
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2c(-c3cc4c5cccnc5c5ncccc5c4[nH]3)c3ccccc3cc2c1
1 meas.
MOL
3D
#6004
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2c(-c3cc4c5cccnc5c5ncccc5c4[nH]3)cccc2c1
1 meas.
MOL
3D
#6003
Ir(3)
donors: {"N": 8}
CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#6002
Ir(3)
donors: {"N": 6}
CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1
3 meas.
MOL
3D
#6001
Ir(3)
donors: {"N": 6}
CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1
3 meas.
MOL
3D
#6000
Ir(3)
donors: {"N": 6}
CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1
3 meas.
MOL
3D
#5999
Ir(3)
donors: {"N": 6}
CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5998
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.c1ccc([P+](CCCCOc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#5997
Ir(3)
donors: {"N": 6}
Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1.c1ccc([P+](CCCCOc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(c2ccccc2)...
3 meas.
MOL
3D
#5996
Ir(3)
donors: {"N": 6}
COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1.c1ccc([P+](CCCCOc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(c2ccccc2)c2cc...
3 meas.
MOL
3D
#5995
Ir(3)
donors: {"N": 6}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.c1ccc([P+](CCCCOc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(c2ccccc2)c2cccc...
3 meas.
MOL
3D
#5994
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc([P+](CCCCOc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(c2ccccc2)c2ccccc2)cc1
3 meas.
MOL
3D
#5993
Ir(3)
donors: {"N": 2}
CC(=N\c1ccc(C(C)(C)C)cc1)/C(C)=N/c1ccc(C(C)(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5992
Ir(3)
donors: {"N": 2}
CCC(C)(Nc1ccc(C(C)(C)C)cc1)/C(C)=N/c1ccc(C(C)(C)C)cc1.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5991
Ir(3)
donors: {"N": 2}
CCC(C)(Nc1ccc(C(C)(C)C)cc1)/C(C)=N/c1ccc(C(C)(C)C)cc1.Cc1c(-c2ccccc2)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5990
Ir(3)
donors: {"N": 2}
CCC(C)(Nc1ccc(C(C)(C)C)cc1)/C(C)=N/c1ccc(C(C)(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5989
Ir(3)
donors: {"N": 2}
C/C(=N\c1ccc(C(C)(C)C)cc1)C(C)(C)Nc1ccc(C(C)(C)C)cc1.Cc1c(C2CCCCC2)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5988
Ir(3)
donors: {"N": 2}
C/C(=N\c1ccc(C(C)(C)C)cc1)C(C)(C)Nc1ccc(C(C)(C)C)cc1.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5987
Ir(3)
donors: {"N": 2}
C/C(=N\c1ccc(C(C)(C)C)cc1)C(C)(C)Nc1ccc(C(C)(C)C)cc1.Cc1c(-c2ccccc2)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5986
Ir(3)
donors: {"N": 2}
C/C(=N\c1ccc(C(C)(C)C)cc1)C(C)(C)Nc1ccc(C(C)(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
4 meas.
MOL
3D
#5985
Ir(3)
donors: {"N": 7}
CCCCn1c(-c2nc3ccccc3s2)nc2cc(C(=O)OC)ccc21.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc3)nc3ccccc32)cc1.FC(F)(F)c1ccc(Cn2c(-c3[c-]cccc...
14 meas.
MOL
3D
#5984
Ir(3)
donors: {"N": 6}
Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1.O=C(CCC(=O)Nc1cc2cccnc2c2ncccc12)NCCc1ccccc1
3 meas.
MOL
3D
#5983
Ir(3)
donors: {"N": 6}
O=C(CCC(=O)Nc1cc2cccnc2c2ncccc12)NCCc1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5982
Ir(3)
donors: {"N": 8}
Cn1c(=O)c2nc3c4cccnc4c4ncccc4c3nc2n(C)c1=O.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
3 meas.
MOL
3D
#5981
Ir(3)
donors: {"N": 8}
Cn1c(=O)c2nc3c4cccnc4c4ncccc4c3nc2n(C)c1=O.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#5980
Ir(3)
donors: {"N": 8}
Cn1c(=O)c2nc3c4cccnc4c4ncccc4c3nc2n(C)c1=O.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5979
Ir(3)
donors: {"N": 7}
C[N+]1(C)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1
1 meas.
MOL
3D
#5978
Ir(3)
donors: {"N": 8}
CN1CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1
1 meas.
MOL
3D
#5977
Ir(3)
donors: {"N": 7}
Fc1[c-]c(-c2ccccn2)cc(F)c1.Fc1[c-]c(-c2ccccn2)cc(F)c1.c1cnc2c(c1)c1nc(-c3ccc(N4CCOCC4)cc3)[nH]c1c1cccnc12
1 meas.
MOL
3D
#5976
Ir(3)
donors: {"N": 7}
C[N+]1(C)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)CC1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
#5975
Ir(3)
donors: {"N": 7}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnc2c(c1)c1nc(-c3ccc(N4CCOCC4)cc3)[nH]c1c1cccnc12
1 meas.
MOL
3D
#5974
Ir(3)
donors: {"N": 5}
COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccnc(-c4cc(C)ccn4)c3)cc2)cc(OC)c1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
3 meas.
MOL
3D
#5973
Ir(3)
donors: {"N": 5}
COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccnc(-c4cc(C)ccn4)c3)cc2)cc(OC)c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#5972
Ir(3)
donors: {"N": 5}
COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccnc(-c4cc(C)ccn4)c3)cc2)cc(OC)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
3 meas.
MOL
3D
#5971
Ir(3)
donors: {"N": 5}
COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccnc(-c4cc(C)ccn4)c3)cc2)cc(OC)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5970
Ir(3)
donors: {"N": 7}
Nc1cc(Br)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
6 meas.
MOL
3D
#5969
Ir(3)
donors: {"N": 7}
Nc1cc(Br)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
6 meas.
MOL
3D
#5968
Ir(3)
donors: {"N": 7}
Nc1cc(Br)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5967
Ir(3)
donors: {"N": 6}
Nc1nc(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(Cl)n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#5966
Ir(3)
donors: {"N": 6}
Nc1nc(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(Cl)n1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5965
Ir(3)
donors: {"N": 6}
Nc1nc(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(Cl)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#5964
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccc2ccccc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5963
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5962
Ir(3)
donors: {"N": 6}
OC[C@@H]1O[C@H](Oc2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c...
5 meas.
MOL
3D
#5961
Ir(3)
donors: {"N": 6}
OC[C@@H]1O[C@H](Oc2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn...
5 meas.
MOL
3D
#5960
Ir(3)
donors: {"N": 6}
CC(=O)CC(O)c1cc(Br)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1Br.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
6 meas.
MOL
3D
#5959
Ir(3)
donors: {"N": 6}
CC(=O)CC(O)c1cc(Br)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1Br.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
6 meas.
MOL
3D
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22/142 (7058 total)