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SummaryGeometryRelated PDB entries

X4E

Summary
Name:{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
Formula:C53 H38 Ir N6 O S2
Formal charge:1
Formula weight:1031.255 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(CCc1cccnc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccccc5n34)n2c1
InChIInChI1.06InChI=1S/C19H18N4O.2C17H10NS.Ir/c24-19(9-7-15-4-3-10-20-12-15)23-14-16-6-8-18(22-13-16)17-5-1-2-11-21-17;2*1-3-7-14-12(5-1)9-10-15(18-14)17-11-13-6-2-4-8-16(13)19-17;/h1-6,8,10-13H,7,9,14H2,(H,23,24);2*1-10H;/q;;;+1
InChIKeyInChI1.06LVRVDIUEVNJJBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(CCc1cccnc1)NCc2ccc(nc2)c3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10
SMILESCACTVS3.385O=C(CCc1cccnc1)NCc2ccc(nc2)c3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O)CCc1cccnc1
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O)CCc1cccnc1

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PDB entries from 2024-07-17

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