C117H100F7Ir4N12O6-5 — CID 159745835
6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159745835) has the molecular formula C117H100F7Ir4N12O6-5 and a molecular weight of 2672.02 g/mol. Its IUPAC name is 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
| Compound Name | 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine |
|---|---|
| PubChem CID | 159745835 |
| Molecular Formula | C117H100F7Ir4N12O6-5 |
| Molecular Weight | 2672.02 g/mol |
| Exact Mass | 2673.63 |
| IUPAC Name | 6,8-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;6-ethyl-5-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tetrakis(iridium);6-methyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;tris(pentane-2,4-diol);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine |
| SMILES | CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CCc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1C.Cc1cc(C)c2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.Cc1ccc2c3ccc[c-]c3c3ncc(-c4ccccc4)nc3c2c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C25H19N2.C24H17N2.C23H15N2.C22H9F4N2.C8H4F3N4.3C5H12O2.4Ir/c1-3-17-13-14-20-19-11-7-8-12-21(19)24-25(23(20)16(17)2)27-22(15-26-24)18-9-5-4-6-10-18;1-15-12-16(2)22-18-10-6-7-11-19(18)23-24(20(22)13-15)26-21(14-25-23)17-8-4-3-5-9-17;1-15-11-12-18-17-9-5-6-10-19(17)22-23(20(18)13-15)25-21(14-24-22)16-7-3-2-4-8-16;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;3*1-4(6)3-5(2)7;;;;/h4-11,13-15H,3H2,1-2H3;3-10,12-14H,1-2H3;2-9,11-14H,1H3;1-8,10H;1-4H;3*4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;; |
| InChIKey | GWSLYKYTIQZPRD-UHFFFAOYSA-N |
| XLogP | 25.88 |
| TPSA | 277.27 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2672.02 |
| LogP ≤ 5 | 25.88 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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