Structural Complex
Chemical ID: RFA
IUPAC Name: DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc[n]2->[Ru@OH28]34(<-[n]5ccccc5-c2c1)(<-[n]1ccccc1-c1cccc[n]->31)<-[n]1ccccc1-c1cc(Cc2ccc(-c3ccc(N[C@H]5[C@@H]6C[C@H]7C[C@@H](C6)C[C@@H]5C7)cc3)cc2)cc[n]->41
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C54 H43 F8 N7 Ru
Molecular weight: 1043.023
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 70
Systematic name
Program Version Descriptor
ACDLabs 14.52 (OC-6-3'3-C)-bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[(1R,3S,5r,7r)-N-{2,2',3,3',5,5',6,6'-octafluoro-4'-[(4'-methyl[2,2'-bipyridin]-4-yl-kappa~2~N~1~,N~1'~)methyl][1,1'-biphenyl]-4-yl}adamantan-2-amine]ruthenium(2+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1c(F)c(NC2C3CC4CC(C3)CC2C4)c(F)c(F)c1c1c(F)c(F)c(Cc2cc3c4cc(C)ccn4[Ru+2]45(n6ccccc6c6ccccn64)(n4ccccc4c4ccccn45)n3cc2)c(F)c1F
InChI InChI 1.06 InChI=1S/C34H27F8N3.2C10H8N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,13,16-19,33,45H,7-12H2,1H3;2*1-8H;/q;;;+2/t16-,17+,18-,19+,33-;;;
InChIKey InChI 1.06 MRKRIKBMFCBBEO-OSGJWXMXSA-N
SMILES_CANONICAL CACTVS 3.385 [Ru++].Cc1ccnc(c1)c2cc(Cc3c(F)c(F)c(c(F)c3F)c4c(F)c(F)c(NC5C6CC7CC(C6)CC5C7)c(F)c4F)ccn2.c8ccc(nc8)c9ccccn9.c%10ccc(nc%10)c%11ccccn%11
SMILES CACTVS 3.385 [Ru++].Cc1ccnc(c1)c2cc(Cc3c(F)c(F)c(c(F)c3F)c4c(F)c(F)c(NC5C6CC7CC(C6)CC5C7)c(F)c4F)ccn2.c8ccc(nc8)c9ccccn9.c%10ccc(nc%10)c%11ccccn%11
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)Cc1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F
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)Cc1c(c(c(c(c1F)F)c1c(c(c(c(c1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F
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