C243H159N21 — CID 159299447
3-tert-butyl-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole (PubChem CID 159299447) has the molecular formula C243H159N21 and a molecular weight of 3373.09 g/mol. Its IUPAC name is 3-tert-butyl-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole.
| Compound Name | 3-tert-butyl-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole |
|---|---|
| PubChem CID | 159299447 |
| Molecular Formula | C243H159N21 |
| Molecular Weight | 3373.09 g/mol |
| Exact Mass | 3370.31 |
| IUPAC Name | 3-tert-butyl-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diisocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole |
| SMILES | [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccccc1 |
| InChI | InChI=1S/C64H41N5.C62H45N5.C59H36N6.C58H37N5/c1-65-54-33-35-60-58(42-54)57-39-49(43-20-8-2-9-21-43)32-34-59(57)69(60)61-55(46-26-14-5-15-27-46)40-53(41-56(61)47-28-16-6-17-29-47)64-67-62(48-30-18-7-19-31-48)66-63(68-64)52-37-50(44-22-10-3-11-23-44)36-51(38-52)45-24-12-4-13-25-45;1-62(2,3)50-30-32-56-54(39-50)55-40-51(63-4)31-33-57(55)67(56)58-52(43-24-14-7-15-25-43)37-49(38-53(58)44-26-16-8-17-27-44)61-65-59(45-28-18-9-19-29-45)64-60(66-61)48-35-46(41-20-10-5-11-21-41)34-47(36-48)42-22-12-6-13-23-42;1-60-48-28-30-54-52(37-48)53-38-49(61-2)29-31-55(53)65(54)56-50(41-22-12-5-13-23-41)35-47(36-51(56)42-24-14-6-15-25-42)59-63-57(43-26-16-7-17-27-43)62-58(64-59)46-33-44(39-18-8-3-9-19-39)32-45(34-46)40-20-10-4-11-21-40;1-59-48-31-32-54-52(38-48)49-29-17-18-30-53(49)63(54)55-50(41-23-11-4-12-24-41)36-47(37-51(55)42-25-13-5-14-26-42)58-61-56(43-27-15-6-16-28-43)60-57(62-58)46-34-44(39-19-7-2-8-20-39)33-45(35-46)40-21-9-3-10-22-40/h2-42H;5-40H,1-3H3;3-38H;2-38H |
| InChIKey | LBDJMWPPAXHLHM-UHFFFAOYSA-N |
| XLogP | 64.27 |
| TPSA | 196.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 264 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3373.09 |
| LogP ≤ 5 | 64.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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