C254H311N19 — CID 159436458
9-[2,4-bis[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole (PubChem CID 159436458) has the molecular formula C254H311N19 and a molecular weight of 3630.41 g/mol. Its IUPAC name is 9-[2,4-bis[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole.
| Compound Name | 9-[2,4-bis[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole |
|---|---|
| PubChem CID | 159436458 |
| Molecular Formula | C254H311N19 |
| Molecular Weight | 3630.41 g/mol |
| Exact Mass | 3627.49 |
| IUPAC Name | 9-[2,4-bis[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole;9-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butylcarbazole |
| SMILES | CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)c3)n2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)c3)n2)cc(C(C)(C)C)c1 |
| InChI | InChI=1S/2C85H104N6.C84H103N7/c1-77(2,3)56-33-35-71-66(49-56)65-30-28-29-31-70(65)91(71)72-34-32-51(73-86-68(52-36-57(78(4,5)6)45-58(37-52)79(7,8)9)50-69(87-73)53-38-59(80(10,11)12)46-60(39-53)81(13,14)15)44-67(72)76-89-74(54-40-61(82(16,17)18)47-62(41-54)83(19,20)21)88-75(90-76)55-42-63(84(22,23)24)48-64(43-55)85(25,26)27;1-77(2,3)56-33-35-71-66(49-56)65-30-28-29-31-70(65)91(71)72-34-32-51(68-50-69(52-36-57(78(4,5)6)45-58(37-52)79(7,8)9)87-73(86-68)53-38-59(80(10,11)12)46-60(39-53)81(13,14)15)44-67(72)76-89-74(54-40-61(82(16,17)18)47-62(41-54)83(19,20)21)88-75(90-76)55-42-63(84(22,23)24)48-64(43-55)85(25,26)27;1-76(2,3)55-33-35-68-65(49-55)64-30-28-29-31-67(64)91(68)69-34-32-50(70-85-71(51-36-56(77(4,5)6)45-57(37-51)78(7,8)9)87-72(86-70)52-38-58(79(10,11)12)46-59(39-52)80(13,14)15)44-66(69)75-89-73(53-40-60(81(16,17)18)47-61(41-53)82(19,20)21)88-74(90-75)54-42-62(83(22,23)24)48-63(43-54)84(25,26)27/h2*28-50H,1-27H3;28-49H,1-27H3 |
| InChIKey | LRQFPBIEEWEAOJ-UHFFFAOYSA-N |
| XLogP | 69.71 |
| TPSA | 221.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 273 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3630.41 |
| LogP ≤ 5 | 69.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |