C124H135F9Ir4N16O8S4-4 — CID 159771940
3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 159771940) has the molecular formula C124H135F9Ir4N16O8S4-4 and a molecular weight of 3048.68 g/mol. Its IUPAC name is 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).
| Compound Name | 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) |
|---|---|
| PubChem CID | 159771940 |
| Molecular Formula | C124H135F9Ir4N16O8S4-4 |
| Molecular Weight | 3048.68 g/mol |
| Exact Mass | 3049.81 |
| IUPAC Name | 3-(3H-1-benzothiophen-3-id-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine;8-(3H-1-benzothiophen-3-id-2-yl)-2,3-dimethyl-5-(trifluoromethyl)pyrazino[2,3-d]pyridazine;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline;1-(3H-1-benzothiophen-3-id-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) |
| SMILES | CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2c(-c3[c-]c4ccccc4s3)nnc(C(F)(F)F)c2nc1C.Cc1nc2c(C)c(-c3[c-]c4ccccc4s3)nnc2nc1C(F)(F)F.FC(F)(F)c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[2H]C([2H])([2H])c1nnc(-c2[c-]c3ccccc3s2)c2nc3ccccc3nc12.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C19H8F3N4S.C19H11N4S.2C17H10F3N4S.4C13H24O2.4Ir/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14;1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16;1-8-13(12-7-10-5-3-4-6-11(10)25-12)23-24-16-14(8)21-9(2)15(22-16)17(18,19)20;1-8-9(2)22-15-14(21-8)13(23-24-16(15)17(18,19)20)12-7-10-5-3-4-6-11(10)25-12;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h1-8H;2-9H,1H3;2*3-6H,1-2H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;/i;1D3;;;;;;;;;; |
| InChIKey | NBDWLBXXBQUDJC-JZXCFEAYSA-N |
| XLogP | 34.78 |
| TPSA | 355.44 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3048.68 |
| LogP ≤ 5 | 34.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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'} |
|---|