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Summary Geometry Related PDB entries

DRB

Summary

Name:	DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
Formula:	C50 H57 N7 O Ru
Formal charge:	null
Formula weight:	873.104 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(OC-6-33'-C)-{N-[(1R,3S,5r,7r)-adamantan-2-yl]-9-(4'-methyl[2,2'-bipyridin]-4-yl-kappa~2~N~1~,N~1'~)nonanamide}bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)ruthenium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NC1C2CC3CC(C2)CC1C3)CCCCCCCCc1cc2c3cc(C)ccn3[Ru+2]34(n5ccccc5c5ccccn53)(n3ccccc3c3ccccn34)n2cc1
InChI	InChI	1.06	InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;21-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);21-8H;/q;;;+2/t23-,24+,25-,26+,30-;;;
InChIKey	InChI	1.06	IUFZXUWKBAFHSR-FOBCUYRXSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru++].Cc1ccnc(c1)c2cc(CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5)ccn2.c6ccc(nc6)c7ccccn7.c8ccc(nc8)c9ccccn9
SMILES	CACTVS	3.385	[Ru++].Cc1ccnc(c1)c2cc(CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5)ccn2.c6ccc(nc6)c7ccccn7.c8ccc(nc8)c9ccccn9
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=CC2=[N](C=C1)[Ru+2]34([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)([N]7=C(C=CC=C7)C8=[N]4C=CC=C8)[N]9=C2C=C(C=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=CC2=[N](C=C1)[Ru+2]34([N]5=C(C=CC=C5)C6=[N]3C=CC=C6)([N]7=C(C=CC=C7)C8=[N]4C=CC=C8)[N]9=C2C=C(C=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3

258009

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