Structural Complex
Chemical ID: ZWH
IUPAC Name: 3-[7-(3-hydroxy-3-oxopropyl)-10-methyl-12,14-diphenyl-2$l^{3},4,6$l^{3},8,9$l^{3},11-hexaoxa-12,14$l^{4}-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradeca-2,6,9,13-tetraen-3-yl]propanoic acid
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(=N/c1ccccc1)\[N-]c1ccccc1
InChI: InChI=1S/C13H11N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-11H/q-1
InChI Key: LCJLNKSMZHWDFH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H24 N2 O10 Ru2
Molecular weight: 690.584
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 3-[7-(3-hydroxy-3-oxopropyl)-10-methyl-12,14-diphenyl-2$l^{3},4,6$l^{3},8,9$l^{3},11-hexaoxa-12,14$l^{4}-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradeca-2,6,9,13-tetraen-3-yl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C13H11N2.2C4H6O4.C2H4O2.2Ru/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2*5-3(6)1-2-4(7)8;1-2(3)4;;/h1-11H;2*1-2H2,(H,5,6)(H,7,8);1H3,(H,3,4);;/q-1;;;;+1;+3/p-3
InChIKey InChI 1.06 YMJRUVGKXMVWMW-UHFFFAOYSA-K
SMILES_CANONICAL CACTVS 3.385 CC(=O)O[Ru](OC(=O)CCC(O)=O)N(C=Nc1ccccc1)c2ccccc2.OC(=O)CCC(=O)O[Ru]
SMILES CACTVS 3.385 CC(=O)O[Ru](OC(=O)CCC(O)=O)N(C=Nc1ccccc1)c2ccccc2.OC(=O)CCC(=O)O[Ru]
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=O[Ru]234[N](=CN([Ru]2(O1)(O=C(O3)CCC(=O)O)OC(=O4)CCC(=O)O)c5ccccc5)c6ccccc6
SMILES OpenEye OEToolkits 3.1.0.0 CC1=O[Ru]234[N](=CN([Ru]2(O1)(O=C(O3)CCC(=O)O)OC(=O4)CCC(=O)O)c5ccccc5)c6ccccc6
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