Structural Complex
Chemical ID: ZJO
IUPAC Name: 1-$l^{3}-oxidanyl-2,4,6,8-tetraphenyl-2$l^{4},4,6$l^{4},8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octa-2,6-diene
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=[N](/c2ccccc2)->[Ru]2<-[N-](/C=[N](/c3ccccc3)->[Ru]2<-[N-]/1c1ccccc1)c1ccccc1
InChI: InChI=1S/2C13H11N2.2Ru/c2*1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;;/h2*1-11H;;/q2*-1;;
InChI Key: UDLIRNCAJVWWIK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H24 N4 O Ru2
Molecular weight: 610.635
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 aqua-(mu-{N-[(phenylimino-1kappaN)methyl]benzenaminido-2kappaN})-(mu-{N-[(phenylimino-2kappaN)methyl]benzenaminido-1kappaN})diruthenium(Ru-Ru)
OpenEye OEToolkits 3.1.0.0 1-$l^{3}-oxidanyl-2,4,6,8-tetraphenyl-2$l^{4},4,6$l^{4},8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octa-2,6-diene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [OH2][Ru]12N(C=N(c3ccccc3)[Ru]2N(C=N1c1ccccc1)c1ccccc1)c1ccccc1
InChI InChI 1.06 InChI=1S/2C13H11N2.H2O.2Ru/c2*1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;;;/h2*1-11H;1H2;;/q2*-1;;2*+1
InChIKey InChI 1.06 TWFZYRRPDAKMGR-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O.[Ru]N(C=Nc1ccccc1)c2ccccc2.[Ru]N(C=Nc3ccccc3)c4ccccc4
SMILES CACTVS 3.385 O.[Ru]N(C=Nc1ccccc1)c2ccccc2.[Ru]N(C=Nc3ccccc3)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CN([Ru]3([Ru]2N(C=[N]3c4ccccc4)c5ccccc5)[OH2])c6ccccc6
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CN([Ru]3([Ru]2N(C=[N]3c4ccccc4)c5ccccc5)[OH2])c6ccccc6
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