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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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#5258
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.Cc1cccc(C)c1/N=C/c1ccccn1.[Cl-]
2 meas.
MOL
3D
#5257
Ir(3)
donors: {"N": 2, "P": 2}
COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc...
1 meas.
MOL
3D
#5256
Ir(3)
donors: {"N": 4}
COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#5255
Ir(3)
donors: {"N": 6}
COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.c1c[nH]c(-c2ncc[nH]2)n1
1 meas.
MOL
3D
#5254
Ir(3)
donors: {"N": 4, "O": 1}
COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.COc1c[c-]c(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1.O=C([O-])c1cnccn1
1 meas.
MOL
3D
#5253
Ir(3)
donors: {"N": 8}
Nc1ccc(-c2ccc3nc4c5cccnc5c5ncccc5c4nc3c2)cc1N.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
4 meas.
MOL
3D
#5252
Ir(3)
donors: {"O": 2, "N": 2}
C[S+](C)[O-].C[S+](C)[O-].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5251
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#5250
Ir(3)
donors: {"N": 4}
[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2ccccn2)nc1
1 meas.
MOL
3D
#5249
Ir(3)
donors: {"N": 6}
FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.c1cnc2c(ccc3nccnc32)n1
2 meas.
MOL
3D
#5248
Ir(3)
donors: {"N": 5}
FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.c1ccc(-c2cnccn2)nc1
2 meas.
MOL
3D
#5247
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-n2c(-c3ccc4c(c3)C3OOC4c4ccccc43)nc3c4cccnc4c4ncccc4c32)cc1
1 meas.
MOL
3D
#5246
Ir(3)
donors: {"N": 6}
[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-n2c(-c3ccc4cc5ccccc5cc4c3)nc3c4cccnc4c4ncccc4c32)cc1
1 meas.
MOL
3D
#5245
Ir(3)
donors: {"N": 6}
Nc1c(N)c2cccnc2c2ncccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
9 meas.
MOL
3D
#5244
Ir(3)
donors: {"N": 5, "O": 1}
Nc1c([N+](=O)[O-])c2cccnc2c2ncccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
7 meas.
MOL
3D
#5243
Ir(3)
donors: {"O": 1, "N": 4}
O=[N+]([O-])c1cc2cccnc2c2ncccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
7 meas.
MOL
3D
#5242
Ir(3)
donors: {"P": 2}
Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
2 meas.
MOL
3D
#5241
Ir(3)
donors: {"P": 2}
Cc1c(C)c(C)[c-](C)c1C.[Cl-].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
4 meas.
MOL
3D
#5240
Ir(3)
donors: {"N": 2}
CC(C)n1[c-][n+](/C(=N/c2ccccc2)c2ccccc2)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5239
Ir(3)
donors: {"N": 2}
CCCCn1[c-][n+](/C(=N/c2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5238
Ir(3)
donors: {"N": 2}
CC(C)c1cccc(C(C)C)c1/N=C(\c1ccccc1)[n+]1[c-]n(C(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5237
Ir(3)
donors: {"N": 2}
CCCCn1[c-][n+](/C(C)=N/c2c(C(C)C)cccc2C(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5236
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1[c-]n(C(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5235
Ir(3)
donors: {"N": 2}
CCn1[c-][n+](/C(C)=N/c2c(C(C)C)cccc2C(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5234
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1[c-]n(C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5233
Ir(3)
donors: {"N": 2}
CCCCn1[c-][n+](/C(C)=N/c2c(C)cccc2C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5232
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C)cccc1C)[n+]1[c-]n(C(C)C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5231
Ir(3)
donors: {"N": 2}
CCn1[c-][n+](/C(C)=N/c2c(C)cccc2C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5230
Ir(3)
donors: {"N": 2}
C/C(=N\c1c(C)cccc1C)[n+]1[c-]n(C)cc1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
1 meas.
MOL
3D
#5229
Ir(3)
donors: {"N": 2}
C(=N/C(c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccn1.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C.[Cl-]
2 meas.
MOL
3D
#5228
Ir(3)
donors: {"N": 2}
C(=N/C(c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccn1.Cc1c(C)c(C)[c-](C)c1C.[Cl-]
2 meas.
MOL
3D
#5227
Ir(3)
donors: {"N": 2, "F": 1}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1c(C)c(C)[c-](-c2ccccc2F)c1C
5 meas.
MOL
3D
#5226
Ir(3)
donors: {"N": 2}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1ccccc1-[c-]1c(C)c(C)c(C)c1C
5 meas.
MOL
3D
#5225
Ir(3)
donors: {"N": 2}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1c(C)c(C)[c-](-c2ccc(-c3ccccc3)cc2)c1C
5 meas.
MOL
3D
#5224
Ir(3)
donors: {"N": 2}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1c(C)c(C)[c-](-c2ccccc2)c1C
5 meas.
MOL
3D
#5223
Ir(3)
donors: {"N": 2}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1c(C)c(C)[c-](C2CCCCC2)c1C
5 meas.
MOL
3D
#5222
Ir(3)
donors: {"N": 2}
COC(=O)C(C)([N-]c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1c(C)c(C)[c-](C)c1C
5 meas.
MOL
3D
#5221
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1cc(F)ccc1F)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5220
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1ccc(F)cc1F)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5219
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1cc(Cl)ccc1Cl)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5218
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1ccc(Cl)cc1Cl)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5217
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1cccc(Cl)c1)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5216
Ir(3)
donors: {"N": 2}
Cc1c(C)c(C)[c-](C)c1C.O=C([N-]c1ccccc1Cl)c1ccccn1.[Cl-]
1 meas.
MOL
3D
#5215
Ir(3)
donors: {"N": 5}
NNC(=S)Nc1cccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5214
Ir(3)
donors: {"N": 5}
NNC(=S)Nc1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5213
Ir(3)
donors: {"N": 5}
CNC(=S)NN.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
3 meas.
MOL
3D
#5212
Ir(3)
donors: {"O": 1, "N": 1, "F": 4}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Cl-]
4 meas.
MOL
3D
#5211
Ir(3)
donors: {"O": 1, "N": 2, "F": 2}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](-c2ccc(F)cc2F)c1C.[Cl-]
4 meas.
MOL
3D
#5210
Ir(3)
donors: {"O": 1, "N": 2, "F": 1}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](-c2ccc(F)cc2)c1C.[Cl-]
4 meas.
MOL
3D
#5209
Ir(3)
donors: {"O": 1, "N": 2, "F": 1}
CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1/N=C/c1ccccn1.Cc1c(C)c(C)[c-](-c2ccccc2F)c1C.[Cl-]
4 meas.
MOL
3D
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37/142 (7058 total)