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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
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#6108
Ir(3)
donors: {"N": 2, "O": 1}
CC(C)c1cccc(C(C)C)c1/N=C(\[O-])c1ccccn1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
3 meas.
MOL
3D
#6107
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1cccc(C)c1[N-]C(=O)c1ccccn1.[Cl-]
3 meas.
MOL
3D
#6106
Ir(3)
donors: {"N": 7}
O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#6105
Ir(3)
donors: {"N": 7}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
5 meas.
MOL
3D
#6104
Ir(3)
donors: {"N": 7}
O=C(Nc1cc2cccnc2c2ncccc12)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6103
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.c1ccc2cc3nc4c5cccnc5c5ncccc5c4nc3cc2c1
4 meas.
MOL
3D
#6102
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
4 meas.
MOL
3D
#6101
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.c1cnc2c(c1)c1nccnc1c1cccnc12
4 meas.
MOL
3D
#6100
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#6099
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.[c-]1ccccc1-c1nccc2c1[nH]c1ccccc12.c1ccc(-c2ccccn2)nc1
4 meas.
MOL
3D
#6098
Ir(3)
donors: {"N": 6}
Cc1nnc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccccc3)cc2)nn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
4 meas.
MOL
3D
#6097
Ir(3)
donors: {"N": 6}
Cc1nnc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccccc3)cc2)nn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
4 meas.
MOL
3D
#6096
Ir(3)
donors: {"N": 6}
Cc1nnc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4n3-c3ccccc3)cc2)nn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#6095
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Clc1ccccc1SCCn1cccn1.[Cl-]
3 meas.
MOL
3D
#6094
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Fc1ccc(SCCn2cccn2)cc1.[Cl-]
3 meas.
MOL
3D
#6093
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(SCCn2cccn2)cc1.[Cl-]
3 meas.
MOL
3D
#6092
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(SCCn2cccn2)cc1
3 meas.
MOL
3D
#6091
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1cc2ccc3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c4ccc(c1)c2c34
2 meas.
MOL
3D
#6090
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12
3 meas.
MOL
3D
#6089
Ir(3)
donors: {"N": 6}
[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12
3 meas.
MOL
3D
#6088
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12
3 meas.
MOL
3D
#6087
Ir(3)
donors: {"N": 4}
COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1.COc1ccc(/N=C/c2ccccc2N)cc1
5 meas.
MOL
3D
#6086
Ir(3)
donors: {"N": 4}
COc1ccc(/N=C/c2ccccc2N)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6085
Ir(3)
donors: {"N": 4}
COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(/N=C/c2ccccc2N)cc1
5 meas.
MOL
3D
#6084
Ir(3)
donors: {"N": 4}
Cc1ccc(/N=C/c2ccccc2N)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6083
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2N)cc1.COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1
5 meas.
MOL
3D
#6082
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2N)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6081
Ir(3)
donors: {"N": 4}
Cc1ccc(/N=C/c2ccccc2[NH-])cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6080
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1
5 meas.
MOL
3D
#6079
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
5 meas.
MOL
3D
#6078
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1
5 meas.
MOL
3D
#6077
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.COc1c[c-]c(-c2ccccn2)cc1.COc1c[c-]c(-c2ccccn2)cc1
5 meas.
MOL
3D
#6076
Ir(3)
donors: {"N": 4}
CC(C)(C)c1ccc(/N=C/c2ccccc2[NH-])cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6075
Ir(3)
donors: {"N": 7}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Oc1cccc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)nc12
5 meas.
MOL
3D
#6074
Ir(3)
donors: {"N": 7}
Oc1cccc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)nc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
5 meas.
MOL
3D
#6073
Ir(3)
donors: {"N": 7}
Oc1cccc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)nc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#6072
Ir(3)
donors: {"N": 8}
CCCCN1C(=O)c2c3c(c4c5c(c6nc7c8cccnc8c8ncccc8c7nc6c(c25)C1=O)C(=O)N(CCCC)C4=O)NC(c1ccccc1)(c1ccccc1)N3.Cc1c(C)c(C)[c-](-c...
2 meas.
MOL
3D
#6071
Ir(3)
donors: {"N": 6, "P": 1}
C1N2CN3CN1CP(C2)C3.Cc1c(C)c(C)[c-](C)c1C.Clc1cc2nc(-c3ccc4ccccc4n3)[nH]c2cc1Cl
1 meas.
MOL
3D
#6070
Ir(3)
donors: {"N": 4}
CC(=O)/C=C/c1ccnc(-c2cc(/C=C/C(C)=O)ccn2)c1.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12
1 meas.
MOL
3D
#6069
Ir(3)
donors: {"N": 4}
CC(=O)/C=C/c1ccnc(-c2cc(/C=C/C(C)=O)ccn2)c1.[c-]1ccccc1-c1ccc2cc3ccccc3cc2n1.[c-]1ccccc1-c1ccc2cc3ccccc3cc2n1
1 meas.
MOL
3D
#6068
Ir(3)
donors: {"N": 4}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1cccnc1-c1ncccc1C(=O)O
3 meas.
MOL
3D
#6067
Ir(3)
donors: {"N": 6}
CCCCNC(=O)c1ccnc(-c2cc(C(=O)NCCCC)ccn2)c1.O=Cc1c(F)c[c-]c(-c2ccccn2)c1F.O=Cc1c(F)c[c-]c(-c2ccccn2)c1F
3 meas.
MOL
3D
#6066
Ir(3)
donors: {"N": 6}
CCCCNC(=O)c1ccnc(-c2cc(C(=O)NCCCC)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1
3 meas.
MOL
3D
#6065
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1ccccc1/C=N/c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
#6064
Ir(3)
donors: {"N": 3, "O": 1}
O=Cc1c[c-]c(-c2ccccn2)cc1.O=Cc1c[c-]c(-c2ccccn2)cc1.O=c1ccc2cc(/N=C/c3ccccc3[O-])ccc2o1
1 meas.
MOL
3D
#6063
Ir(3)
donors: {"N": 3, "O": 1}
O=Cc1c[c-]c(-c2ccccn2)cc1.O=Cc1c[c-]c(-c2ccccn2)cc1.O=c1cc(C(F)(F)F)c2ccc(/N=C/c3ccccc3[O-])cc2o1
2 meas.
MOL
3D
#6062
Ir(3)
donors: {"N": 3, "O": 1}
Cc1cc(=O)oc2cc(/N=C/c3ccccc3[O-])ccc12.O=Cc1c[c-]c(-c2ccccn2)cc1.O=Cc1c[c-]c(-c2ccccn2)cc1
1 meas.
MOL
3D
#6061
Ir(3)
donors: {"N": 3, "O": 1}
O=c1ccc2cc(/N=C/c3ccccc3[O-])ccc2o1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
#6060
Ir(3)
donors: {"N": 3, "O": 1}
O=c1cc(C(F)(F)F)c2ccc(/N=C/c3ccccc3[O-])cc2o1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
2 meas.
MOL
3D
#6059
Ir(3)
donors: {"N": 3, "O": 1}
Cc1cc(=O)oc2cc(/N=C/c3ccccc3[O-])ccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
1 meas.
MOL
3D
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20/142 (7058 total)