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Summary Geometry PCM/PTM Related PDB entries

RUA

Summary

Name:	(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
Formula:	C32 H28 N6 Ru
Formal charge:	null
Formula weight:	597.675 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(OC-6-2'2-C)-bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(4,4'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc2c3cc(C)ccn3[Ru]34(n5ccccc5c5ccccn53)(n2cc1)n1ccccc1c1ccccn14
InChI	InChI	1.06	InChI=1S/C12H12N2.2C10H8N2.Ru/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-8H,1-2H3;21-8H;
InChIKey	InChI	1.06	BDGDVFRFRZOKJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].Cc1ccnc(c1)c2cc(C)ccn2.c3ccc(nc3)c4ccccn4.c5ccc(nc5)c6ccccn6
SMILES	CACTVS	3.385	[Ru].Cc1ccnc(c1)c2cc(C)ccn2.c3ccc(nc3)c4ccccn4.c5ccc(nc5)c6ccccn6
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=CC2=[N](C=C1)[Ru]34([N]5=C(C=CC=C5)C6=CC=CC=[N]63)([N]7=C(C=CC=C7)C8=CC=CC=[N]48)[N]9=CC=C(C=C29)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=CC2=[N](C=C1)[Ru]34([N]5=C(C=CC=C5)C6=CC=CC=[N]63)([N]7=C(C=CC=C7)C8=CC=CC=[N]48)[N]9=CC=C(C=C29)C

259351

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