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SummaryGeometryRelated PDB entries

R9A

Summary
Name:RUTHENIUM WIRE, 9 CARBON LINKER
Synonyms:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Formula:C49 H69 N7 O Ru
Formal charge:0
Formula weight:873.188 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[9-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]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)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
SMILES_CANONICALCACTVS3.341CN(C)c1cccc(OCCCCCCCCCC2=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(OCCCCCCCCCC2=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)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2
SMILESOpenEye OEToolkits1.5.0CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2
InChIInChI1.03InChI=1S/C29H35N3O.C10H18N2.C10H16N2.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;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-11,13-20,22H,3-9,12,21H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6
InChIKeyInChI1.03KSZLCAAYKNWBHP-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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