Structural Complex
Chemical ID: FLL
IUPAC Name: OCTAHEDRAL RU-PYRIDOCARBAZOLE
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]4(<-[N](=C\c5cccc[n]->45)/c4ccccc4)<-[n-]4c5ccccc5c2c4c13
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C30 H17 Cl F N5 O4 Ru
Molecular weight: 667.008
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 (OC-6-25-A)-(carbonyl-kappaC)chlorido[(12S)-3-fluoro-9-hydroxy-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~][N-phenyl-1-(pyridin-2-yl-kappaN)methanimine-kappaN]ruthenium(1+)
OpenEye OEToolkits 3.1.0.0 [9-chloranyl-16'-fluoranyl-5'-oxidanyl-10',12'-bis(oxidanylidene)-8-phenyl-spiro[1$l^{4},8$l^{4}-diaza-9$l^{6}-ruthenabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-9,21'-1,11,18$l^{4}-triaza-21$l^{6}-ruthenahexacyclo[16.2.1.0^{2,7}.0^{8,20}.0^{9,13}.0^{14,19}]henicosa-2(7),3,5,8(20),9(13),14(19),15,17-octaene]-9-yl]methylidyneoxidanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1cc2c3c4c5n(cc(F)cc5c5c3C(=O)NC5=O)[Ru]3(Cl)(C#[O+])(n5ccccc5C=N3c3ccccc3)n4c2cc1
InChI InChI 1.06 InChI=1S/C17H8FN3O3.C12H10N2.CO.ClH.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12;1-2;;/h1-5H,(H3,19,20,21,22,23,24);1-10H;;1H;/q;;+1;;+2/p-2
InChIKey InChI 1.06 UTRAXQWTIHVSBM-UHFFFAOYSA-L
SMILES_CANONICAL CACTVS 3.385 Oc1ccc2n([Ru](Cl)C#[O+])c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.c6ccc(cc6)N=Cc7ccccn7
SMILES CACTVS 3.385 Oc1ccc2n([Ru](Cl)C#[O+])c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.c6ccc(cc6)N=Cc7ccccn7
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CC3=[N]([Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)O)(C#[O+])Cl)C=CC=C3
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)[N]2=CC3=[N]([Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)O)(C#[O+])Cl)C=CC=C3
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