Structural Complex
Chemical ID: ZJK
IUPAC Name: 1-$l^{3}-oxidanyl-6,8,9,11-tetraphenyl-2$l^{3},4-dioxa-6$l^{4},8,9$l^{4},11-tetraza-1$l^{5},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,6,9-triene
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=[N](/c2ccccc2)->[Ru]2<-[N-](/C=[N](/c3ccccc3)->[Ru]2<-[N-]/1c1ccccc1)c1ccccc1
InChI: InChI=1S/2C13H11N2.2Ru/c2*1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;;/h2*1-11H;;/q2*-1;;
InChI Key: UDLIRNCAJVWWIK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H25 N4 O3 Ru2
Molecular weight: 655.652
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 1-$l^{3}-oxidanyl-6,8,9,11-tetraphenyl-2$l^{3},4-dioxa-6$l^{4},8,9$l^{4},11-tetraza-1$l^{5},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undeca-2,6,9-triene
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/2C13H11N2.CH2O2.H2O.2Ru/c2*1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;;;/h2*1-11H;1H,(H,2,3);1H2;;/q2*-1;;;+1;+2/p-1
InChIKey InChI 1.06 WBCFQNGWZUEOKP-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 O.[Ru]N(C=Nc1ccccc1)c2ccccc2.O=CO[Ru]N(C=Nc3ccccc3)c4ccccc4
SMILES CACTVS 3.385 O.[Ru]N(C=Nc1ccccc1)c2ccccc2.O=CO[Ru]N(C=Nc3ccccc3)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CN([Ru]34([Ru]2(N(C=[N]3c5ccccc5)c6ccccc6)OC=O4)[OH2])c7ccccc7
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CN([Ru]34([Ru]2(N(C=[N]3c5ccccc5)c6ccccc6)OC=O4)[OH2])c7ccccc7
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