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Summary Geometry PCM/PTM Related PDB entries

R7U

Summary

Name:	RUTHENIUM WIRE, 7 CARBON LINKER
Synonyms:	BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Formula:	C47 H47 N7 O Ru
Formal charge:	null
Formula weight:	826.992 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-{[7-(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)heptyl]oxy}aniline)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1cccc(c1)OCCCCCCCc1ccn2c3c4c(ccc31)cccn4[Ru]212(n3ccccc3c3ccccn31)n1ccccc1c1ccccn12
InChI	InChI	1.06	InChI=1S/C27H31N3O.2C10H8N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h8-9,11-18,20H,3-7,10,19H2,1-2H3;21-8H;
InChIKey	InChI	1.06	WOMDTZHEEFMUMY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCCCCC2=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)OCCCCCCCC2=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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