VKZ
Summary
| Name: | 4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-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 |
| Formula: | C24 H30 Cl Ir N4 O3 S |
| Formal charge: | null |
| Formula weight: | 682.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-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 |
| ACDLabs | 14.52 | [N-(4-aminopyridine-2--kappaNcarbonyl)-2-(4-sulfamoylphenyl)ethan-1-aminido-kappaN]chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(1+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NS(=O)(=O)c1ccc(cc1)CCN1C(=O)c2cc(N)cc[n+]2[Ir]11234(Cl)C5(C)=C1(C)C2(C)=C3(C)C54C |
| InChI | InChI | 1.06 | InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21;1-6-7(2)9(4)10(5)8(6)3;;/h1-4,6,8-9H,5,7H2,(H5,15,16,17,18,19,20,21);1-5H3;1H;/q;;;+3/p-2 |
| InChIKey | InChI | 1.06 | OZNKLFOMSCDAEE-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C(C)(C(=C1C)C)[Ir]2(Cl)N(CCc3ccc(cc3)[S](N)(=O)=O)C(=O)c4cc(N)cc[n+]24 |
| SMILES | CACTVS | 3.385 | CC1=C(C)C(C)(C(=C1C)C)[Ir]2(Cl)N(CCc3ccc(cc3)[S](N)(=O)=O)C(=O)c4cc(N)cc[n+]24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([n+]7ccc(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([n+]7ccc(cc7C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)N)Cl)C |
