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SummaryGeometryRelated PDB entries

X2B

Summary
Name:{N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Formula:C56 H43 Ir N7 O2
Formal charge:1
Formula weight:1038.203 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)Cc1ccncc1
InChIInChI1.06InChI=1S/C26H23N5O2.2C15H10N.Ir/c32-25(21-6-2-1-3-7-21)31-24(16-19-11-14-27-15-12-19)26(33)30-18-20-9-10-23(29-17-20)22-8-4-5-13-28-22;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-15,17,24H,16,18H2,(H,30,33)(H,31,32);2*1-6,8-11H;/q;;;+1/t24-;;;/m0.../s1
InChIKeyInChI1.06BFGVORUPINRCOM-VRMKZKMYSA-N
SMILES_CANONICALCACTVS3.385O=C(NCc1ccc(nc1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8c9ccc%10ccccc%10n9
SMILESCACTVS3.385O=C(NCc1ccc(nc1)c2ccccn2)[CH](Cc3ccncc3)NC(=O)c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8c9ccc%10ccccc%10n9
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(=O)NC(Cc2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5

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數據於2024-09-11公開中

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