ISDA: 2CG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R9A

IUPAC Name: RUTHENIUM WIRE, 9 CARBON LINKER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OCCCCCCCCCc2cc[n]3->[Ru@OH12]45(<-[n]6ccccc6-c6cccc[n]->46)(<-[n]4ccccc4-c4cccc[n]->54)<-[n]4cccc5ccc2c3c54)cc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C49 H51 N7 O Ru

Molecular weight: 855.046

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 16

Heavy Atoms: 58

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-{[9-(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]oxy}aniline)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1cccc(c1)OCCCCCCCCCc1ccn2c3c4c(ccc31)cccn4[Ru]212(n3ccccc3c3ccccn31)n1ccccc1c1ccccn12
InChI	InChI	1.06	InChI=1S/C29H35N3O.2C10H8N2.Ru/c1-32(2)25-14-10-15-26(22-25)33-21-9-7-5-3-4-6-8-12-23-18-20-31-29-27(23)17-16-24-13-11-19-30-28(24)29;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-11,13-20,22H,3-9,12,21H2,1-2H3;21-8H;
InChIKey	InChI	1.06	MTOHZTSKEQFVDU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES	CACTVS	3.385	[Ru].CN(C)c1cccc(OCCCCCCCCCc2ccnc3c2ccc4cccnc34)c1.c5ccc(nc5)c6ccccn6.c7ccc(nc7)c8ccccn8
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)c1cccc(c1)OCCCCCCCCCC2=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)OCCCCCCCCCC2=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