| PDB CCD ID: | 8TH |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C30 H35 Cl Ir N3 O4 S2 |
| InChI: | InChI=1S/C18H16N3O4S2.C12H19.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18;1-6-7-12-10(4)8(2)9(3)11(12)5;;/h1-12H,13H2,(H2,19,22,23);6-7H2,1-5H3;1H;/q-1;;;+2/p-1 |
| InChIKey: | MQIPAPWTTHRPKT-UHFFFAOYSA-M |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N)(=O)=O)cc9 | | CACTVS 3.385 | CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3 | | OpenEye OEToolkits 1.9.2 | CCCC12C3([Ir]1456(C3(C4(C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C |
|
| Name: | chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium |
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