C201H124N24O14 — CID 159643071
9-[3-[4,6-bis(4-nitrophenyl)pyrimidin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[4-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 159643071) has the molecular formula C201H124N24O14 and a molecular weight of 3099.36 g/mol. Its IUPAC name is 9-[3-[4,6-bis(4-nitrophenyl)pyrimidin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[4-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole.
| Compound Name | 9-[3-[4,6-bis(4-nitrophenyl)pyrimidin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[4-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole |
|---|---|
| PubChem CID | 159643071 |
| Molecular Formula | C201H124N24O14 |
| Molecular Weight | 3099.36 g/mol |
| Exact Mass | 3096.97 |
| IUPAC Name | 9-[3-[4,6-bis(4-nitrophenyl)pyrimidin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[4-[4,6-bis(4-nitrophenyl)-1,3,5-triazin-2-yl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole;9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole |
| SMILES | O=[N+]([O-])c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1.O=[N+]([O-])c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1.O=[N+]([O-])c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)nc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.O=[N+]([O-])c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1 |
| InChI | InChI=1S/C52H32N6O4.2C51H31N7O4.C47H30N4O2/c59-57(60)39-23-17-33(18-24-39)46-32-47(34-19-25-40(26-20-34)58(61)62)54-52(53-46)37-9-8-12-41(29-37)56-48-15-6-4-13-42(48)44-27-21-36(31-51(44)56)35-22-28-50-45(30-35)43-14-5-7-16-49(43)55(50)38-10-2-1-3-11-38;59-57(60)38-23-17-32(18-24-38)49-52-50(33-19-25-39(26-20-33)58(61)62)54-51(53-49)36-9-8-12-40(29-36)56-45-15-6-4-13-41(45)43-27-21-35(31-48(43)56)34-22-28-47-44(30-34)42-14-5-7-16-46(42)55(47)37-10-2-1-3-11-37;59-57(60)39-24-16-33(17-25-39)50-52-49(53-51(54-50)34-18-26-40(27-19-34)58(61)62)32-14-22-38(23-15-32)56-45-12-6-4-10-41(45)43-28-20-36(31-48(43)56)35-21-29-47-44(30-35)42-11-5-7-13-46(42)55(47)37-8-2-1-3-9-37;52-51(53)36-24-20-31(21-25-36)42-16-9-17-43(48-42)34-10-8-13-37(28-34)50-44-18-6-4-14-38(44)40-26-22-33(30-47(40)50)32-23-27-46-41(29-32)39-15-5-7-19-45(39)49(46)35-11-2-1-3-12-35/h1-32H;2*1-31H;1-30H |
| InChIKey | MQPISHOCWCZZNE-UHFFFAOYSA-N |
| XLogP | 50.44 |
| TPSA | 457.43 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 239 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3099.36 |
| LogP ≤ 5 | 50.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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