JR3
Summary
| Name: | 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide |
| Formula: | C24 H28 Cl Ir N4 O5 S |
| Formal charge: | null |
| Formula weight: | 712.238 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$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)-~{N}-(4-sulfamoylphenyl)ethanamide |
| ACDLabs | 14.52 | chlorido[N-(4-hydroxypyridine-2--kappaNcarbonyl)-2-oxo-2-(4-sulfamoylanilino)ethan-1-aminido-kappaN][(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NS(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)c2cc(O)ccn2[Ir]11234(Cl)C=5(C)C1(C)=C2(C)C3(C)C=54C |
| InChI | InChI | 1.06 | InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12;1-6-7(2)9(4)10(5)8(6)3;;/h1-7H,8H2,(H5,15,16,17,18,19,20,21,22,23);1-5H3;1H;/q;;;+2/p-2 |
| InChIKey | InChI | 1.06 | VRRHWAWSKBMLCQ-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C(C)([Ir](Cl)N(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C |
| SMILES | CACTVS | 3.385 | CC1=C(C)C(C)([Ir](Cl)N(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C |
