C118H136F6Ir3N5O6S3-3 — CID 163434894
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (PubChem CID 163434894) has the molecular formula C118H136F6Ir3N5O6S3-3 and a molecular weight of 2507.25 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).
| Compound Name | 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) |
|---|---|
| PubChem CID | 163434894 |
| Molecular Formula | C118H136F6Ir3N5O6S3-3 |
| Molecular Weight | 2507.25 g/mol |
| Exact Mass | 2507.85 |
| IUPAC Name | 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) |
| SMILES | CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3ccsc3cc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3sccc3cc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C27H24NS.2C25H18F3N2S.C15H28O2.2C13H24O2.3Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-24(2,3)20-11-16(9-15-12-21-14(7-8-31-21)10-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-24(2,3)20-11-16(10-15-9-14-7-8-31-21(14)12-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h6-12,14-15H,1-5H3;4-8,10-13H,1-3H3;4-9,11-13H,1-3H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;; |
| InChIKey | YPIZQFFRXXTDTM-UHFFFAOYSA-N |
| XLogP | 35.93 |
| TPSA | 176.35 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 141 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2507.25 |
| LogP ≤ 5 | 35.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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