C199H124F12N20O4 — CID 161276231
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 161276231) has the molecular formula C199H124F12N20O4 and a molecular weight of 3087.29 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
| Compound Name | 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile |
|---|---|
| PubChem CID | 161276231 |
| Molecular Formula | C199H124F12N20O4 |
| Molecular Weight | 3087.29 g/mol |
| Exact Mass | 3084.99 |
| IUPAC Name | 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile |
| SMILES | C.C.C.Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(C#N)c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1.Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)c1.Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1 |
| InChI | InChI=1S/2C51H28F3N3O2.2C47H28F3N7.3CH4/c1-28-11-10-16-37(51(52,53)54)46(28)29-25-40(56-38-17-6-2-12-30(38)32-21-23-44-47(49(32)56)34-14-4-8-19-42(34)58-44)36(27-55)41(26-29)57-39-18-7-3-13-31(39)33-22-24-45-48(50(33)57)35-15-5-9-20-43(35)59-45;1-28-11-10-16-39(51(52,53)54)46(28)29-25-42(56-40-17-6-2-12-30(40)34-21-23-36-32-14-4-8-19-44(32)58-49(36)47(34)56)38(27-55)43(26-29)57-41-18-7-3-13-31(41)35-22-24-37-33-15-5-9-20-45(33)59-50(37)48(35)57;1-28-9-6-12-37(47(48,49)50)44(28)31-25-42(56-38-13-4-2-10-32(38)34-23-29(15-17-40(34)56)45-52-19-7-20-53-45)36(27-51)43(26-31)57-39-14-5-3-11-33(39)35-24-30(16-18-41(35)57)46-54-21-8-22-55-46;1-28-9-6-12-37(47(48,49)50)44(28)31-25-42(56-38-13-4-2-10-32(38)34-17-15-29(23-40(34)56)45-52-19-7-20-53-45)36(27-51)43(26-31)57-39-14-5-3-11-33(39)35-18-16-30(24-41(35)57)46-54-21-8-22-55-46;;;/h2*2-26H,1H3;2*2-26H,1H3;3*1H4 |
| InChIKey | VELZTALONMSNPF-UHFFFAOYSA-N |
| XLogP | 54.32 |
| TPSA | 290.28 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3087.29 |
| LogP ≤ 5 | 54.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |