J0N
Summary
| Name: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| Formula: | C24 H29 Cl Ir N3 O3 S |
| Formal charge: | null |
| Formula weight: | 667.24 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide |
| ACDLabs | 14.52 | chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]{N-[(pyridine-2--kappaN)carbonyl]-2-(4-sulfamoylphenyl)ethan-1-aminido-kappaN}iridium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NS(=O)(=O)c1ccc(cc1)CCN1C(=O)c2ccccn2[Ir]11234(Cl)C=5(C)C1(C)=C2(C)C3(C)C=54C |
| InChI | InChI | 1.06 | InChI=1S/C14H15N3O3S.C10H15.ClH.Ir/c15-21(19,20)12-6-4-11(5-7-12)8-10-17-14(18)13-3-1-2-9-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-7,9H,8,10H2,(H3,15,17,18,19,20);1-5H3;1H;/q;;;+2/p-2 |
| InChIKey | InChI | 1.06 | GPKFYIUARYJGFU-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C(C)([Ir](Cl)N(CCc2ccc(cc2)[S](N)(=O)=O)C(=O)c3ccccn3)C(=C1C)C |
| SMILES | CACTVS | 3.385 | CC1=C(C)C(C)([Ir](Cl)N(CCc2ccc(cc2)[S](N)(=O)=O)C(=O)c3ccccn3)C(=C1C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=C(C=CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=C(C=CC=C7)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C |
