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Summary Geometry Related PDB entries

3WB

Summary

Name:	(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
Formula:	C40 H26 N12 Ru
Formal charge:	0
Formula weight:	775.785 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc
InChI	InChI	1.03	InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18;21-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h3-10H,1-2H3;21-6H;
InChIKey	InChI	1.03	WQROJLKAUDYHPI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9
SMILES	CACTVS	3.385	[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C

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