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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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Ir
Os
Re
Rh
Ru
Ox. State
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Donor atoms
Has 3D struct
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#5958
Ir(3)
donors: {"N": 6}
CC(C)(C)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c(C(C)(C)C)c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5957
Ir(3)
donors: {"N": 6}
CC(C)(C)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c(C(C)(C)C)c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#5956
Ir(3)
donors: {"N": 4}
[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.c1cnc2c(c1)ccc1cccnc12
3 meas.
MOL
3D
#5955
Ir(3)
donors: {"N": 7, "O": 1}
O=C(Nc1cc2cccnc2c2ncccc12)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
3 meas.
MOL
3D
#5954
Ir(3)
donors: {"N": 7, "O": 1}
O=C(Nc1cc2cccnc2c2ncccc12)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5953
Ir(3)
donors: {"N": 6}
Nc1nc(N)c2nc3c4cccnc4c4ncccc4c3nc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
3 meas.
MOL
3D
#5952
Ir(3)
donors: {"N": 6}
Nc1nc(N)c2nc3c4cccnc4c4ncccc4c3nc2n1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#5951
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1cc2c(cc1-c1nc3c4cccnc4c4ncccc4c3[nH]1)OCO2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5950
Ir(3)
donors: {"N": 6}
COc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc2c1OCO2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5949
Ir(3)
donors: {"N": 6}
Brc1cc2c(cc1-c1nc3c4cccnc4c4ncccc4c3[nH]1)OCO2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
6 meas.
MOL
3D
#5948
Ir(3)
donors: {"N": 6}
O=C(Nc1cc2cccnc2c2ncccc12)c1ccccn1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
5 meas.
MOL
3D
#5947
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(Nc1cc2cccnc2c2ncccc12)c1ccccn1
5 meas.
MOL
3D
#5946
Ir(3)
donors: {"N": 6}
O=C(Nc1cc2cccnc2c2ncccc12)c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5945
Ir(3)
donors: {"N": 6}
O=C(Nc1cc2cccnc2c2ncccc12)c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
5 meas.
MOL
3D
#5944
Ir(3)
donors: {"N": 5}
C[C@H](CCC(=O)Nc1cc2cccnc2c2ncccc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[c-]1...
2 meas.
MOL
3D
#5943
Ir(3)
donors: {"N": 5}
C[C@H](CCC(=O)Nc1cc2cccnc2c2ncccc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[c-]1...
2 meas.
MOL
3D
#5942
Ir(3)
donors: {"N": 5}
C[C@H](CCC(=O)Nc1cc2cccnc2c2ncccc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[c-]1...
2 meas.
MOL
3D
#5941
Ir(3)
donors: {"N": 7}
Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5940
Ir(3)
donors: {"N": 7}
Nc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5939
Ir(3)
donors: {"N": 7}
Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#5938
Ir(3)
donors: {"N": 2}
COc1c[c-]c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(C)cc2)cc1.Cc1c(-c2ccccc2)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5937
Ir(3)
donors: {"N": 2}
COc1c[c-]c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(C)cc2)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5936
Ir(3)
donors: {"N": 2}
Cc1c(-c2ccccc2)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3[c-]cccc3)nc3c4ccccc4c4ccccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5935
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3[c-]cccc3)nc3c4ccccc4c4ccccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5934
Ir(3)
donors: {"N": 2}
Cc1c(-c2ccccc2)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5933
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5932
Ir(3)
donors: {"N": 4}
COc1ccc(-c2nc3c4cccnc4c4ncccc4c3n2-c2ccc(C)cc2)cc1.Cc1c(-c2ccccc2)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5931
Ir(3)
donors: {"N": 4}
COc1ccc(-c2nc3c4cccnc4c4ncccc4c3n2-c2ccc(C)cc2)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5930
Ir(3)
donors: {"N": 4}
Cc1c(-c2ccccc2)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3ccccc3)nc3c4cccnc4c4ncccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5929
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3ccccc3)nc3c4cccnc4c4ncccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5928
Ir(3)
donors: {"N": 4}
Cc1c(-c2ccccc2)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3ccc(F)cc3)nc3c4cccnc4c4ncccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5927
Ir(3)
donors: {"N": 4}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(-n2c(-c3ccc(F)cc3)nc3c4cccnc4c4ncccc4c32)cc1.[Cl-]
2 meas.
MOL
3D
#5926
Ir(3)
donors: {"N": 6}
N#Cc1ccc(-c2ccnc(-c3cc(-c4ccc(C#N)cc4)ccn3)c2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5925
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1
1 meas.
MOL
3D
#5924
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
4 meas.
MOL
3D
#5923
Ir(3)
donors: {"N": 6}
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1n...
4 meas.
MOL
3D
#5922
Ir(3)
donors: {"N": 6}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(-c2nc3c4cccnc4c4ncccc4...
4 meas.
MOL
3D
#5921
Ir(3)
donors: {"N": 6}
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5920
Ir(3)
donors: {"N": 6}
O=c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)coc2ccccc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
2 meas.
MOL
3D
#5919
Ir(3)
donors: {"N": 6}
O=c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)coc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
2 meas.
MOL
3D
#5918
Ir(3)
donors: {"N": 6}
CCCCCCCCn1c(-c2[c-]cccc2)nc2ccccc21.CCCCCCCCn1c(-c2[c-]cccc2)nc2ccccc21.O=C(OCCOCCOCCOCCO)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCC...
1 meas.
MOL
3D
#5917
Ir(3)
donors: {"N": 6}
CCCCCCn1c(-c2[c-]cccc2)nc2ccccc21.CCCCCCn1c(-c2[c-]cccc2)nc2ccccc21.O=C(OCCOCCOCCOCCO)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCO)cc...
1 meas.
MOL
3D
#5916
Ir(3)
donors: {"N": 6}
CCCCn1c(-c2[c-]cccc2)nc2ccccc21.CCCCn1c(-c2[c-]cccc2)nc2ccccc21.O=C(OCCOCCOCCOCCO)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCO)ccn2)c...
1 meas.
MOL
3D
#5915
Ir(3)
donors: {"N": 6}
CCn1c(-c2[c-]cccc2)nc2ccccc21.CCn1c(-c2[c-]cccc2)nc2ccccc21.O=C(OCCOCCOCCOCCO)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCO)ccn2)c1
1 meas.
MOL
3D
#5914
Ir(3)
donors: {"N": 6}
O=C(OCCOCCOCCOCCO)c1ccnc(-c2cc(C(=O)OCCOCCOCCOCCO)ccn2)c1.[c-]1ccccc1-c1nc2ccccc2[nH]1.[c-]1ccccc1-c1nc2ccccc2[nH]1
1 meas.
MOL
3D
#5913
Ir(3)
donors: {"N": 4}
N#CN.[Cl-].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5912
Ir(3)
donors: {"N": 3}
CC#N.[Cl-].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5911
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
4 meas.
MOL
3D
#5910
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
4 meas.
MOL
3D
#5909
Ir(3)
donors: {"N": 6}
C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
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23/142 (7058 total)