VL2
Summary
| Name: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| Formula: | C24 H28 Cl Ir N4 O5 S |
| Formal charge: | 1 |
| Formula weight: | 712.238 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-4,6,8-9H,5,7H2,(H3,15,17,19,22,23);1-5H3;1H;/q;;;+3/p-2 |
| InChIKey | InChI | 1.03 | WUOZRCRVUWNRSO-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2 |
| SMILES | CACTVS | 3.385 | CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7ccc(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N(=O)=O)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7ccc(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N(=O)=O)Cl)C |
