Structural Complex
Chemical ID: DRB
IUPAC Name: DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCCCCCCc1cc[n]2->[Ru@OH5]34(<-[n]5ccccc5-c5cccc[n]->35)(<-[n]3ccccc3-c3cccc[n]->43)<-[n]3ccccc3-c2c1)N[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C50 H57 N7 O Ru
Molecular weight: 873.104
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 14
Heavy Atoms: 59
Systematic name
Program Version Descriptor
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;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/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
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