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SummaryGeometryRelated PDB entries

R5B

Summary
Name:RUTHENIUM WIRE WC5
Synonyms:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PEN TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Formula:C45 H61 N7 O Ru
Formal charge:0
Formula weight:817.082 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[5-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)pentyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(c1cccc(N(C)C)c1)CCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
SMILES_CANONICALCACTVS3.341CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1
SMILESCACTVS3.341CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2
SMILESOpenEye OEToolkits1.5.0CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2
InChIInChI1.03InChI=1S/C25H27N3O.C10H18N2.C10H16N2.Ru/c1-28(2)21-10-6-11-22(18-21)29-17-5-3-4-8-19-14-16-27-25-23(19)13-12-20-9-7-15-26-24(20)25;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6-7,9-16,18H,3-5,8,17H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6
InChIKeyInChI1.03OFQWDKBBGJMSTH-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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