JR8
Summary
| Name: | 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide |
| Formula: | C25 H31 Cl Ir N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 697.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23;1-6-7(2)9(4)10(5)8(6)3;/h3-8,10H,1-2,9H2,(H,18,20)(H2,17,22,23);1-5H3; |
| InChIKey | InChI | 1.03 | UQECZGXOJIIWPV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2 |
| SMILES | CACTVS | 3.385 | [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C |
