C247H161F3N12S3 — CID 157467778
7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 157467778) has the molecular formula C247H161F3N12S3 and a molecular weight of 3450.28 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.
| Compound Name | 7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine |
|---|---|
| PubChem CID | 157467778 |
| Molecular Formula | C247H161F3N12S3 |
| Molecular Weight | 3450.28 g/mol |
| Exact Mass | 3447.21 |
| IUPAC Name | 7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(2,4,6-trifluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine |
| SMILES | Fc1cc(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc(-c8ccccc8)cc7)cc6c6cc(-c7ccc(-c8ccccc8)cc7)ccc65)cc4)c4nsnc34)cc2)c(F)c1.c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccccc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5)c5nsnc45)cc3)cc2)cc1.c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccccc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5)c5nsnc45)cc3)cc2)cc1 |
| InChI | InChI=1S/C91H60N4S.C84H56N4S.C72H45F3N4S/c1-6-18-61(19-7-1)64-30-34-67(35-31-64)71-45-55-86-82(58-71)83-59-72(68-36-32-65(33-37-68)62-20-8-2-9-21-62)46-56-87(83)95(86)78-51-42-70(43-52-78)79-54-57-88(90-89(79)92-96-93-90)94(76-47-38-66(39-48-76)63-22-10-3-11-23-63)77-49-40-69(41-50-77)73-44-53-81-80-28-16-17-29-84(80)91(85(81)60-73,74-24-12-4-13-25-74)75-26-14-5-15-27-75;1-6-16-57(17-7-1)62-26-30-65(31-27-62)69-40-49-80-78(55-69)79-56-70(66-32-28-63(29-33-66)58-18-8-2-9-19-58)41-50-81(79)88(80)76-46-38-68(39-47-76)77-48-51-82(84-83(77)85-89-86-84)87(74-42-34-64(35-43-74)59-20-10-3-11-21-59)75-44-36-67(37-45-75)73-53-71(60-22-12-4-13-23-60)52-72(54-73)61-24-14-5-15-25-61;73-58-44-65(74)70(66(75)45-58)55-28-36-60(37-29-55)78(59-32-24-51(25-33-59)48-14-8-3-9-15-48)69-41-38-62(71-72(69)77-80-76-71)54-26-34-61(35-27-54)79-67-39-30-56(52-20-16-49(17-21-52)46-10-4-1-5-11-46)42-63(67)64-43-57(31-40-68(64)79)53-22-18-50(19-23-53)47-12-6-2-7-13-47/h1-60H;1-56H;1-45H |
| InChIKey | BURIPPJGGLKSDO-UHFFFAOYSA-N |
| XLogP | 67.90 |
| TPSA | 101.85 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 265 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3450.28 |
| LogP ≤ 5 | 67.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |