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Summary Geometry Related PDB entries

R6A

Summary

Name:	RUTHENIUM WIRE, 6 CARBON LINKER
Synonyms:	BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Formula:	C46 H45 N7 O Ru
Formal charge:	null
Formula weight:	812.966 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(OC-6-3'3-C)-bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(N,N-dimethyl-3-{[6-(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}aniline)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1cccc(c1)OCCCCCCc1ccn2c3c4c(ccc31)cccn4[Ru]212(n3ccccc3c3ccccn31)n1ccccc1c1ccccn12
InChI	InChI	1.06	InChI=1S/C26H29N3O.2C10H8N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-8,10-17,19H,3-6,9,18H2,1-2H3;21-8H;
InChIKey	InChI	1.06	HAEMMODCTQIFLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=C[N]5=C4C3=[N]([Ru]567([N]8=C(C=CC=C8)C9=[N]6C=CC=C9)[N]1=C(C=CC=C1)C1=[N]7C=CC=C1)C=C2
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=C[N]5=C4C3=[N]([Ru]567([N]8=C(C=CC=C8)C9=[N]6C=CC=C9)[N]1=C(C=CC=C1)C1=[N]7C=CC=C1)C=C2

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