C224H119F29N28 — CID 158584218
9-[4-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-3-(6-phenyl-2-pyridinyl)carbazole (PubChem CID 158584218) has the molecular formula C224H119F29N28 and a molecular weight of 3753.55 g/mol. Its IUPAC name is 9-[4-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-3-(6-phenyl-2-pyridinyl)carbazole.
| Compound Name | 9-[4-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-3-(6-phenyl-2-pyridinyl)carbazole |
|---|---|
| PubChem CID | 158584218 |
| Molecular Formula | C224H119F29N28 |
| Molecular Weight | 3753.55 g/mol |
| Exact Mass | 3750.97 |
| IUPAC Name | 9-[4-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole;9-[2-(2,3,4,5,6-pentafluorophenyl)-4-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-3-(6-phenyl-2-pyridinyl)carbazole |
| SMILES | Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21.Fc1c(F)c(F)c(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(F)c1F.Fc1c(F)c(F)c(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(F)c1F.Fc1c(F)c(F)c(-c2cc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccccc6)n5)cc43)c(C(F)(F)F)cc2-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c(F)c1F |
| InChI | InChI=1S/2C59H32F8N4.C53H26F8N10.C53H29F5N10/c60-54-53(55(61)57(63)58(64)56(54)62)41-31-52(71-48-24-10-8-18-38(48)40-30-36(26-28-50(40)71)46-22-12-20-44(69-46)34-15-5-2-6-16-34)42(59(65,66)67)32-51(41)70-47-23-9-7-17-37(47)39-29-35(25-27-49(39)70)45-21-11-19-43(68-45)33-13-3-1-4-14-33;60-54-53(55(61)57(63)58(64)56(54)62)41-31-52(71-48-24-10-8-18-38(48)40-28-26-36(30-50(40)71)46-22-12-20-44(69-46)34-15-5-2-6-16-34)42(59(65,66)67)32-51(41)70-47-23-9-7-17-37(47)39-27-25-35(29-49(39)70)45-21-11-19-43(68-45)33-13-3-1-4-14-33;54-44-43(45(55)47(57)48(58)46(44)56)35-25-42(71-39-11-7-29(51-66-17-3-18-67-51)23-33(39)34-24-30(8-12-40(34)71)52-68-19-4-20-69-52)36(53(59,60)61)26-41(35)70-37-9-5-27(49-62-13-1-14-63-49)21-31(37)32-22-28(6-10-38(32)70)50-64-15-2-16-65-50;1-28-22-39(68-42-25-31(52-63-18-4-19-64-52)8-12-35(42)36-13-9-32(26-43(36)68)53-65-20-5-21-66-53)37(44-45(54)47(56)49(58)48(57)46(44)55)27-38(28)67-40-23-29(50-59-14-2-15-60-50)6-10-33(40)34-11-7-30(24-41(34)67)51-61-16-3-17-62-51/h2*1-32H;1-26H;2-27H,1H3 |
| InChIKey | HTPULZACRCZCLN-UHFFFAOYSA-N |
| XLogP | 58.91 |
| TPSA | 297.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 281 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3753.55 |
| LogP ≤ 5 | 58.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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