ISDA: 2CFG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R4A

IUPAC Name: (OC-6-3'3-C)-bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~){N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)butoxy]aniline}ruthenium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OCCCCc2cc[n]3->[Ru@OH12]45(<-[n]6ccccc6-c6cccc[n]->46)(<-[n]4ccccc4-c4cccc[n]->54)<-[n]4cccc5ccc2c3c54)cc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C44 H41 N7 O Ru

Molecular weight: 784.913

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 11

Heavy Atoms: 53

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1cccc(c1)OCCCCc1ccn2c3c4c(ccc31)cccn4[Ru]212(n3ccccc3c3ccccn31)n1ccccc1c1ccccn12
InChI	InChI	1.06	InChI=1S/C24H25N3O.2C10H8N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-15,17H,3-4,7,16H2,1-2H3;21-8H;
InChIKey	InChI	1.06	GCVFCUPRTZORNH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCC2=CC=[N]3C4=C2C=CC5=CC=C[N](=C54)[Ru]367([N]8=C(C=CC=C8)C9=[N]6C=CC=C9)[N]1=C(C=CC=C1)C1=[N]7C=CC=C1
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCC2=CC=[N]3C4=C2C=CC5=CC=C[N](=C54)[Ru]367([N]8=C(C=CC=C8)C9=[N]6C=CC=C9)[N]1=C(C=CC=C1)C1=[N]7C=CC=C1

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