Structural Complex
Chemical ID: RSW
IUPAC Name: [(1,2,3,4,5,6-eta)-benzoato]chlorido[(12S)-3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(1+)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]45678(<-[cH]9[cH]->4[cH]->5[cH]->6[cH]->7[cH]->89)<-[n-]4c5ccccc5c2c4c13
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C25 H16 Cl N3 O4 Ru
Molecular weight: 558.935
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(1,2,3,4,5,6-eta)-benzoato]chlorido[(12S)-3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(1+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)C=12[CH]3=[CH]4[CH]5=[CH]6[CH]=1[Ru]134562(Cl)[n+]2cc(C)cc3c4c(c5c(c32)n1c1ccccc51)C(=O)NC4=O
InChI InChI 1.06 InChI=1S/C18H11N3O2.C7H6O2.ClH.Ru/c1-8-6-10-13-14(18(23)21-17(13)22)12-9-4-2-3-5-11(9)20-16(12)15(10)19-7-8;8-7(9)6-4-2-1-3-5-6;;/h2-7H,1H3,(H2,19,20,21,22,23);1-5H,(H,8,9);1H;/q;;;+3/p-2
InChIKey InChI 1.06 LOEHCDRAMDJWEG-UHFFFAOYSA-L
SMILES_CANONICAL CACTVS 3.385 Cc1cc2c3C(=O)NC(=O)c3c4c5ccccc5n6[Ru](Cl)[n+](c1)c2c46.OC(=O)C7=CC=CC=C7
SMILES CACTVS 3.385 Cc1cc2c3C(=O)NC(=O)c3c4c5ccccc5n6[Ru](Cl)[n+](c1)c2c46.OC(=O)C7=CC=CC=C7
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]678912([CH]4=[CH]7[CH]8=C9([CH]1=[CH]24)C(=O)O)Cl)C(=O)NC3=O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]678912([CH]4=[CH]7[CH]8=C9([CH]1=[CH]24)C(=O)O)Cl)C(=O)NC3=O
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