C196H104F24N8O4 — CID 159679160
12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[5-(2-fluorophenyl)-3-(2-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-phenylcarbazole;9-[5-(2-fluorophenyl)-3-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-phenylcarbazole (PubChem CID 159679160) has the molecular formula C196H104F24N8O4 and a molecular weight of 3090.99 g/mol. Its IUPAC name is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[5-(2-fluorophenyl)-3-(2-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-phenylcarbazole;9-[5-(2-fluorophenyl)-3-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-phenylcarbazole.
| Compound Name | 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[5-(2-fluorophenyl)-3-(2-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-phenylcarbazole;9-[5-(2-fluorophenyl)-3-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-phenylcarbazole |
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| PubChem CID | 159679160 |
| Molecular Formula | C196H104F24N8O4 |
| Molecular Weight | 3090.99 g/mol |
| Exact Mass | 3088.78 |
| IUPAC Name | 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[5-(2-fluorophenyl)-3-(2-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-phenylcarbazole;9-[5-(2-fluorophenyl)-3-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-phenylcarbazole |
| SMILES | Fc1c(F)c(F)c(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c(F)c1F.Fc1c(F)c(F)c(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2)c(F)c1F.Fc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C(F)(F)F)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.Fc1ccccc1-c1cc(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(C(F)(F)F)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1 |
| InChI | InChI=1S/2C49H22F8N2O2.2C49H30F4N2/c50-42-38(43(51)45(53)46(54)44(42)52)23-21-32(58-30-13-5-1-9-24(30)26-17-19-36-39(47(26)58)28-11-3-7-15-34(28)60-36)41(49(55,56)57)33(22-23)59-31-14-6-2-10-25(31)27-18-20-37-40(48(27)59)29-12-4-8-16-35(29)61-37;50-40-38(41(51)43(53)44(54)42(40)52)23-21-34(58-32-13-5-1-9-24(32)28-17-19-30-26-11-3-7-15-36(26)60-47(30)45(28)58)39(49(55,56)57)35(22-23)59-33-14-6-2-10-25(33)29-18-20-31-27-12-4-8-16-37(27)61-48(31)46(29)59;50-41-20-10-7-17-36(41)35-29-46(54-42-21-11-8-18-37(42)39-27-33(23-25-44(39)54)31-13-3-1-4-14-31)48(49(51,52)53)47(30-35)55-43-22-12-9-19-38(43)40-28-34(24-26-45(40)55)32-15-5-2-6-16-32;50-41-20-10-7-17-36(41)35-29-46(54-42-21-11-8-18-37(42)39-25-23-33(27-44(39)54)31-13-3-1-4-14-31)48(49(51,52)53)47(30-35)55-43-22-12-9-19-38(43)40-26-24-34(28-45(40)55)32-15-5-2-6-16-32/h2*1-22H;2*1-30H |
| InChIKey | MUZNKKPDNFYAGN-UHFFFAOYSA-N |
| XLogP | 58.20 |
| TPSA | 92.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 232 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3090.99 |
| LogP ≤ 5 | 58.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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