FLL
Summary
| Name: | OCTAHEDRAL RU-PYRIDOCARBAZOLE |
| Formula: | C30 H17 Cl F N5 O4 Ru |
| Formal charge: | null |
| Formula weight: | 667.008 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
