C220H163F3N12 — CID 158774170
9-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;3-(3,5-dimethylphenyl)-9-[3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;3-(2,4-dimethylphenyl)-9-[3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole (PubChem CID 158774170) has the molecular formula C220H163F3N12 and a molecular weight of 3031.80 g/mol. Its IUPAC name is 9-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;3-(3,5-dimethylphenyl)-9-[3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;3-(2,4-dimethylphenyl)-9-[3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole.
| Compound Name | 9-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;3-(3,5-dimethylphenyl)-9-[3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;3-(2,4-dimethylphenyl)-9-[3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole |
|---|---|
| PubChem CID | 158774170 |
| Molecular Formula | C220H163F3N12 |
| Molecular Weight | 3031.80 g/mol |
| Exact Mass | 3029.31 |
| IUPAC Name | 9-[3-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole;3-(3,5-dimethylphenyl)-9-[3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;3-(2,4-dimethylphenyl)-9-[3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole |
| SMILES | Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cccc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2)c1.Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2)c1.Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5ccc(C)cc5C(F)(F)F)ccc43)c2)c(C)c1 |
| InChI | InChI=1S/C84H66N4.C68H47F3N4.C68H50N4/c1-51-32-52(2)37-67(36-51)61-22-27-80-73(45-61)74-46-62(68-38-53(3)33-54(4)39-68)23-28-81(74)87(80)71-21-15-20-65(44-71)72-49-66(78-50-77(59-16-11-9-12-17-59)85-84(86-78)60-18-13-10-14-19-60)26-31-79(72)88-82-29-24-63(69-40-55(5)34-56(6)41-69)47-75(82)76-48-64(25-30-83(76)88)70-42-57(7)35-58(8)43-70;1-42-25-30-52(44(3)35-42)48-27-32-65-57(38-48)54-21-10-12-23-62(54)74(65)51-20-14-19-47(37-51)56-40-50(61-41-60(45-15-6-4-7-16-45)72-67(73-61)46-17-8-5-9-18-46)29-34-64(56)75-63-24-13-11-22-55(63)58-39-49(28-33-66(58)75)53-31-26-43(2)36-59(53)68(69,70)71;1-43-32-44(2)35-53(34-43)49-26-29-66-59(39-49)56-22-11-13-24-63(56)71(66)55-21-15-20-51(38-55)58-41-52(62-42-61(47-16-7-5-8-17-47)69-68(70-62)48-18-9-6-10-19-48)28-31-65(58)72-64-25-14-12-23-57(64)60-40-50(27-30-67(60)72)54-36-45(3)33-46(4)37-54/h9-50H,1-8H3;4-41H,1-3H3;5-42H,1-4H3 |
| InChIKey | IQGNPUCWIYMRDR-UHFFFAOYSA-N |
| XLogP | 59.00 |
| TPSA | 106.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3031.80 |
| LogP ≤ 5 | 59.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |