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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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#5108
Ir(3)
donors: {"O": 1, "N": 2}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
3 meas.
MOL
3D
#5107
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
7 meas.
MOL
3D
#5106
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
7 meas.
MOL
3D
#5105
Ir(3)
donors: {"O": 1, "N": 6}
O=[N+]([O-])c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
7 meas.
MOL
3D
#5104
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnc2c(c1)c1nc3ccc(-c4ccc5nc6c(nc5c4)CCCC6)cc3nc1c1cccnc12
6 meas.
MOL
3D
#5103
Ir(3)
donors: {"N": 6}
CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1cc2cccnc2c2ncccc12.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[...
5 meas.
MOL
3D
#5102
Ir(3)
donors: {"N": 6}
CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1cc2cccnc2c2ncccc12.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
5 meas.
MOL
3D
#5101
Ir(3)
donors: {"N": 6}
CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccnc(-c2cc(C)ccn2)c1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C...
5 meas.
MOL
3D
#5100
Ir(3)
donors: {"N": 6}
CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccnc(-c2cc(C)ccn2)c1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
5 meas.
MOL
3D
#5099
Ir(3)
donors: {"N": 7}
Cc1ccnc(-c2cc(/C=N/Oc3ccc4n[se]nc4c3)ccn2)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
6 meas.
MOL
3D
#5098
Ir(3)
donors: {"N": 7}
Cc1ccnc(-c2cc(/C=N/Oc3ccc4nsnc4c3)ccn2)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
6 meas.
MOL
3D
#5097
Ir(3)
donors: {"N": 4}
Cc1ccnc(-c2cc(C=O)ccn2)c1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
6 meas.
MOL
3D
#5096
Ir(3)
donors: {"N": 6}
NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
7 meas.
MOL
3D
#5095
Ir(3)
donors: {"N": 6}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
7 meas.
MOL
3D
#5094
Ir(3)
donors: {"N": 6}
NC(=[NH2+])Nc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
7 meas.
MOL
3D
#5093
Ir(3)
donors: {"N": 6}
CC(Cc1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccc2c(c1)OCO2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
7 meas.
MOL
3D
#5092
Ir(3)
donors: {"N": 7}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2nc3c(nc2c1)c1cccnc1c1nc2ccccn2c31
4 meas.
MOL
3D
#5091
Ir(3)
donors: {"N": 7}
Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.c1ccc2nc3c(nc2c1)c1cccnc1c1nc2ccccn2c31
4 meas.
MOL
3D
#5090
Ir(3)
donors: {"N": 7}
Cc1ccc2nc3c4ncccc4c4nc5ccccc5nc4c3n2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5089
Ir(3)
donors: {"N": 7}
Cc1ccc2nc3c4ncccc4c4nc5ccccc5nc4c3n2c1.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1
4 meas.
MOL
3D
#5088
Ir(3)
donors: {"N": 7}
Cc1cc2nc3c4cccnc4c4nc5ccccn5c4c3nc2cc1C.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5087
Ir(3)
donors: {"N": 7}
Cc1ccc2nc3c4ncccc4c4nc5cc(C)c(C)cc5nc4c3n2c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5086
Ir(3)
donors: {"N": 7}
Cc1cc2nc3c4cccnc4c4nc5ccccn5c4c3nc2cc1C.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1
4 meas.
MOL
3D
#5085
Ir(3)
donors: {"N": 7}
Cc1ccc2nc3c4ncccc4c4nc5cc(C)c(C)cc5nc4c3n2c1.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1
4 meas.
MOL
3D
#5084
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.Cc1ccnc(-c2cc(C)ccn2)c1.[Cl-]
6 meas.
MOL
3D
#5083
Ir(3)
donors: {"N": 5}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.Cc1ccnc(-c2cc(/C=N/N3C(=O)C4=CC=CC5C(N6CCOCC6)=CC=C(C3=O)C45)ccn2)c1.[Cl-]
4 meas.
MOL
3D
#5082
Ir(3)
donors: {"N": 5}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.Cc1ccnc(-c2cc(/C=N/N3C(=O)C4=CC=CC5C(N6CCCC6)=CC=C(C3=O)C45)ccn2)c1.[Cl-]
4 meas.
MOL
3D
#5081
Ir(3)
donors: {"N": 5}
Cc1c(C)c(C)[c-](C)c1C.Cc1ccnc(-c2cc(/C=N/N3C(=O)C4=CC=CC5C(N6CCCC6)=CC=C(C3=O)C45)ccn2)c1.[Cl-]
4 meas.
MOL
3D
#5080
Ir(3)
donors: {"N": 3}
COc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Cl-].[Cl-].[Cl-]
5 meas.
MOL
3D
#5079
Ir(3)
donors: {"N": 3}
COc1ccccc1-c1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Cl-].[Cl-].[Cl-]
5 meas.
MOL
3D
#5078
Ir(3)
donors: {"N": 3}
COc1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.[Cl-].[Cl-].[Cl-]
5 meas.
MOL
3D
#5077
Ir(3)
donors: {"O": 1, "N": 3}
Cc1ccc2cccc([O-])c2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5076
Ir(3)
donors: {"O": 1, "N": 5}
[O-]c1ccc(Cl)c2cccnc12.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5075
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1ccc(Cl)c2cccnc12.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#5074
Ir(3)
donors: {"N": 3, "O": 1}
Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[O-]c1ccc(Cl)c2cccnc12
3 meas.
MOL
3D
#5073
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1ccc(Cl)c2cccnc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5072
Ir(3)
donors: {"O": 1, "N": 5}
[O-]c1c(Br)cc(Br)c2cccnc12.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5071
Ir(3)
donors: {"N": 3, "O": 1}
Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[O-]c1c(Br)cc(Br)c2cccnc12
3 meas.
MOL
3D
#5070
Ir(3)
donors: {"O": 1, "N": 5}
[O-]c1c(Cl)cc(Cl)c2cccnc12.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5069
Ir(3)
donors: {"O": 1, "N": 3}
[O-]c1c(I)cc(I)c2cccnc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5068
Ir(3)
donors: {"O": 1, "N": 5}
Cc1ccc2c(Br)cc(Br)c([O-])c2n1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5067
Ir(3)
donors: {"O": 1, "N": 3}
Cc1ccc2c(Br)cc(Br)c([O-])c2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5066
Ir(3)
donors: {"O": 1, "N": 5}
Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
3 meas.
MOL
3D
#5065
Ir(3)
donors: {"O": 1, "N": 3}
Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1
3 meas.
MOL
3D
#5064
Ir(3)
donors: {"O": 1, "N": 3}
Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5063
Ir(3)
donors: {"N": 2}
Cc1c(C)c(Cc2ccccn2)[c-](C)c1C.Fc1c[c-]c(-c2ccccn2)c(F)c1
2 meas.
MOL
3D
#5062
Ir(3)
donors: {"N": 2}
Cc1c(C)c(Cc2ccccn2)[c-](C)c1C.Clc1cc(-c2[c-]cccc2)nc2ccccc12
2 meas.
MOL
3D
#5061
Ir(3)
donors: {"N": 2}
Cc1c(C)c(Cc2ccccn2)[c-](C)c1C.Cc1c[c-]c(-c2ccccn2)cc1
2 meas.
MOL
3D
#5060
Ir(3)
donors: {"N": 2}
Cc1c(C)c(Cc2ccccn2)[c-](C)c1C.[c-]1ccccc1-c1nccc2ccccc12
2 meas.
MOL
3D
#5059
Ir(3)
donors: {"N": 1}
Cc1c(Cc2ccccc2)c(C)[c-](C)c1C.[Cl-].[c-]1cccc2ccc3cccnc3c12
2 meas.
MOL
3D
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40/142 (7058 total)