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SummaryGeometryRelated PDB entries

RR2

Summary
Name:(mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium
Formula:C84 H50 N16 Ru2
Formal charge:0
Formula weight:1485.543 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2c%14cc(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117(n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8ccc9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21ccc%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%26)n%28ccc%27
InChIInChI1.03InChI=1S/C36H18N8.4C12H8N2.2Ru/c1-5-21-29(37-13-1)31-23(7-3-15-39-31)35-33(21)41-25-11-9-19(17-27(25)43-35)20-10-12-26-28(18-20)44-36-24-8-4-16-40-32(24)30-22(34(36)42-26)6-2-14-38-30;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h1-18H;4*1-8H;;
InChIKeyInChI1.03BGOYAVNVNFHEQU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14cc(ccc%14nc%11%13)c%15ccc%16nc%17c%18cccn%19|[Ru]|%20|%21(|n%22cccc%23ccc%24cccn|%20c%24c%22%23)(|n%25cccc%26ccc%27cccn|%21c%27c%25%26)|n%28cccc(c%28c%18%19)c%17nc%16c%15
SMILESCACTVS3.370[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14cc(ccc%14nc%11%13)c%15ccc%16nc%17c%18cccn%19|[Ru]|%20|%21(|n%22cccc%23ccc%24cccn|%20c%24c%22%23)(|n%25cccc%26ccc%27cccn|%21c%27c%25%26)|n%28cccc(c%28c%18%19)c%17nc%16c%15
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2c(cc1c3ccc4c(c3)nc5c(n4)C6=CC=C[N]7=C6C8=[N]([Ru]791([N]3=CC=Cc4c3c3c(cc4)C=CC=[N]93)[N]3=CC=Cc4c3c3c(cc4)C=CC=[N]13)C=CC=C58)nc1c(n2)C2=CC=C[N]3=C2C2=[N]([Ru]334([N]5=CC=Cc6c5c5c(cc6)C=CC=[N]35)[N]3=CC=Cc5c3c3c(cc5)C=CC=[N]43)C=CC=C12
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1c3ccc4c(c3)nc5c(n4)C6=CC=C[N]7=C6C8=[N]([Ru]791([N]3=CC=Cc4c3c3c(cc4)C=CC=[N]93)[N]3=CC=Cc4c3c3c(cc4)C=CC=[N]13)C=CC=C58)nc1c(n2)C2=CC=C[N]3=C2C2=[N]([Ru]334([N]5=CC=Cc6c5c5c(cc6)C=CC=[N]35)[N]3=CC=Cc5c3c3c(cc5)C=CC=[N]43)C=CC=C12

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數據於2024-07-10公開中

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