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complexes
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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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#6058
Ir(3)
donors: {"N": 6}
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)C(C)(C)CCC1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
4 meas.
MOL
3D
#6057
Ir(3)
donors: {"N": 6}
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)C(C)(C)CCC1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2cccc...
4 meas.
MOL
3D
#6056
Ir(3)
donors: {"N": 6}
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)C(C)(C)CCC1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#6055
Ir(3)
donors: {"O": 2, "N": 1}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1.[Cl-]
5 meas.
MOL
3D
#6054
Ir(3)
donors: {"O": 2, "N": 1}
Cc1c(C)c(C)[c-](-c2ccccc2)c1C.O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1.[Cl-]
5 meas.
MOL
3D
#6053
Ir(3)
donors: {"O": 2, "N": 1}
Cc1c(C)c(C)[c-](C)c1C.O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1.[Cl-]
5 meas.
MOL
3D
#6052
Ir(3)
donors: {"N": 4}
NCc1ccccn1.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3
4 meas.
MOL
3D
#6051
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.c1ccc(-c2ccccn2)nc1
4 meas.
MOL
3D
#6050
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.c1ccc(-c2nc3ccccc3[nH]2)nc1
4 meas.
MOL
3D
#6049
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.c1cnc2c(c1)ccc1cccnc12
4 meas.
MOL
3D
#6048
Ir(3)
donors: {"N": 5}
[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.[c-]1ccccc1-c1nccc2cc3c(cc12)OCO3.c1ccc(Nc2ccccn2)nc1
4 meas.
MOL
3D
#6047
Ir(3)
donors: {"N": 8}
Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.c1cnc2c(c1)c1nc(-c3ccc4nccnc4c3)[nH]c1c1cccnc12
11 meas.
MOL
3D
#6046
Ir(3)
donors: {"N": 8}
Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.c1cnc2c(c1)c1nc(-c3ccc4nccnc4c3)[nH]c1c1cccnc12
11 meas.
MOL
3D
#6045
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)c1nc(-c3ccc4nccnc4c3)[nH]c1c1cccnc12
11 meas.
MOL
3D
#6044
Ir(3)
donors: {"N": 5}
CCCCn1c(-c2ccc(Br)cn2)nc2cc(C)ccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#6043
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cc(OC)c(OC)c2)c1.COC(=O)c1ccnc(-c2[c-]cc(OC)c(OC)c2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6042
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cc(O)cc2)c1.COC(=O)c1ccnc(-c2[c-]cc(O)cc2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6041
Ir(3)
donors: {"N": 7}
CCOc1c[c-]c(-c2cc(C(=O)OC)ccn2)cc1.CCOc1c[c-]c(-c2cc(C(=O)OC)ccn2)cc1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6040
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cc(C=O)cc2)c1.COC(=O)c1ccnc(-c2[c-]cc(C=O)cc2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6039
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2)c1.COC(=O)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6038
Ir(3)
donors: {"N": 7}
COC(=O)c1c[c-]c(-c2cc(C(=O)OC)ccn2)cc1.COC(=O)c1c[c-]c(-c2cc(C(=O)OC)ccn2)cc1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6037
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cc(C(C)(C)C)cc2)c1.COC(=O)c1ccnc(-c2[c-]cc(C(C)(C)C)cc2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6036
Ir(3)
donors: {"N": 7}
COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
6 meas.
MOL
3D
#6035
Ir(3)
donors: {"N": 7}
Cc1ccnc(-c2cc(COC(=O)N(Cc3ccccn3)Cc3ccccn3)ccn2)c1.Clc1cc(-c2[c-]cccc2)nc2ccccc12.Clc1cc(-c2[c-]cccc2)nc2ccccc12
1 meas.
MOL
3D
#6034
Ir(3)
donors: {"N": 4}
Cc1cc(-c2nc3ccccc3s2)[c-]c(-c2nc3ccccc3s2)c1.[Cl-].c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#6033
Ir(3)
donors: {"N": 4}
Cc1cc(-c2nc3ccccc3s2)[c-]c(-c2nc3ccccc3s2)c1.[Cl-].c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#6032
Ir(3)
donors: {"N": 4}
CC(C)(C)c1cc(-c2nc3ccccc3s2)[c-]c(-c2nc3ccccc3s2)c1.[Cl-].c1cnc2c(c1)ccc1cccnc12
5 meas.
MOL
3D
#6031
Ir(3)
donors: {"N": 4}
CC(C)(C)c1cc(-c2nc3ccccc3s2)[c-]c(-c2nc3ccccc3s2)c1.[Cl-].c1ccc(-c2ccccn2)nc1
5 meas.
MOL
3D
#6030
Ir(3)
donors: {"N": 2}
CC1CCC2C(C)C(OC(=O)CCC(=O)OCc3ccncc3)OC3CC4CCC1C32OO4.Cc1c(C)c(C)[c-](C)c1C.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#6029
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.OCc1ccncc1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#6028
Ir(3)
donors: {"N": 5}
COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.Cc1ccnc(-c2cc(C(N)=O)ccn2)c1
3 meas.
MOL
3D
#6027
Ir(3)
donors: {"N": 6}
COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.Cc1ccnc(-c2cc(C(=O)NCCSC#N)ccn2)c1
3 meas.
MOL
3D
#6026
Ir(3)
donors: {"N": 6}
CCSc1nnc(SCCNC(=O)c2ccnc(-c3cc(C)ccn3)c2)nn1.COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.COC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12
3 meas.
MOL
3D
#6025
Ir(3)
donors: {"N": 7}
O=c1[nH]c(=O)n(CCCCNc2cc3cccnc3c3ncccc23)cc1F.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
5 meas.
MOL
3D
#6024
Ir(3)
donors: {"N": 7}
O=c1[nH]c(=O)n(CCCCNc2cc3cccnc3c3ncccc23)cc1F.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
5 meas.
MOL
3D
#6023
Ir(3)
donors: {"N": 7}
O=c1[nH]c(=O)n(CCCCNc2cc3cccnc3c3ncccc23)cc1F.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
5 meas.
MOL
3D
#6022
Ir(3)
donors: {"N": 6}
[c-]1c(-c2nc3ccccc3c3ccccc23)sc2ccccc12.[c-]1c(-c2nc3ccccc3c3ccccc23)sc2ccccc12.c1cnc2c(ccc3nccnc32)n1
1 meas.
MOL
3D
#6021
Ir(3)
donors: {"N": 6}
[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.c1cnc2c(ccc3nccnc32)n1
1 meas.
MOL
3D
#6020
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1.c1cnc2c(ccc3nccnc32)n1
1 meas.
MOL
3D
#6019
Ir(3)
donors: {"N": 8}
[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.c1cnc2c(ccc3nccnc32)n1
1 meas.
MOL
3D
#6018
Ir(3)
donors: {"N": 6}
Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
3 meas.
MOL
3D
#6017
Ir(3)
donors: {"N": 6}
Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c1.[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12
3 meas.
MOL
3D
#6016
Ir(3)
donors: {"N": 6}
Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#6015
Ir(3)
donors: {"N": 4}
Cc1ccnc(-c2cc(C(=O)SCc3ccccc3)ccn2)c1.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12
2 meas.
MOL
3D
#6014
Ir(3)
donors: {"N": 4}
CCN(CC)c1ccc2c(c1)Oc1ccccc1C21c2ccccc2C(=O)N1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](C)c1C
2 meas.
MOL
3D
#6013
Ir(3)
donors: {"N": 3}
CCn1c2ccccc2c2cc(/N=C/c3ccccn3)ccc21.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#6012
Ir(3)
donors: {"N": 7}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1-c1cc(-c2ccccn2)nc2ncnn12.[Cl-]
1 meas.
MOL
3D
#6011
Ir(3)
donors: {"N": 6}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccccn2)nc2ncnn12.[Cl-]
1 meas.
MOL
3D
#6010
Ir(3)
donors: {"N": 6}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1-c1cc(-c2ccccn2)nc(N)n1.[Cl-]
1 meas.
MOL
3D
#6009
Ir(3)
donors: {"N": 8}
Cc1c(C)c(C)[c-](C)c1C.Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccccn2)nc(N)n1.[Cl-]
1 meas.
MOL
3D
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21/142 (7058 total)