C180H116N12O4S2 — CID 158129818
4-[4-[4-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylaniline;3-[3-[3-[3-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline;4-[4-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-9-yl]phenyl]phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-phenylaniline (PubChem CID 158129818) has the molecular formula C180H116N12O4S2 and a molecular weight of 2575.12 g/mol. Its IUPAC name is 4-[4-[4-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylaniline;3-[3-[3-[3-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline;4-[4-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-9-yl]phenyl]phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-phenylaniline.
| Compound Name | 4-[4-[4-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylaniline;3-[3-[3-[3-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline;4-[4-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-9-yl]phenyl]phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-phenylaniline |
|---|---|
| PubChem CID | 158129818 |
| Molecular Formula | C180H116N12O4S2 |
| Molecular Weight | 2575.12 g/mol |
| Exact Mass | 2572.87 |
| IUPAC Name | 4-[4-[4-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylaniline;3-[3-[3-[3-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenylaniline;4-[4-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-9-yl]phenyl]phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-phenylaniline |
| SMILES | c1ccc(N(c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc(-c8nc9ccccc9o8)cc7)ccc65)cc4)cc3)cc2)c2ccc(-c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7nc8ccccc8s7)ccc65)cc4)cc3)cc2)c2ccc(-c3nc4ccccc4s3)cc2)cc1.c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2cccc(-c3cccc(-c4cccc(-n5c6ccccc6c6cc(-c7nc8ccccc8o7)ccc65)c4)c3)c2)cc1 |
| InChI | InChI=1S/C68H44N4O2.C56H36N4O2.C56H36N4S2/c1-2-10-55(11-3-1)71(57-39-32-49(33-40-57)47-22-26-52(27-23-47)67-69-61-13-5-8-16-65(61)73-67)56-37-30-48(31-38-56)45-18-20-46(21-19-45)50-34-41-58(42-35-50)72-63-15-7-4-12-59(63)60-44-54(36-43-64(60)72)51-24-28-53(29-25-51)68-70-62-14-6-9-17-66(62)74-68;1-2-17-43(18-3-1)59(44-30-27-37(28-31-44)55-57-49-22-5-8-25-53(49)61-55)45-19-11-15-40(34-45)38-13-10-14-39(33-38)41-16-12-20-46(35-41)60-51-24-7-4-21-47(51)48-36-42(29-32-52(48)60)56-58-50-23-6-9-26-54(50)62-56;1-2-10-43(11-3-1)59(45-33-26-41(27-34-45)55-57-49-13-5-8-16-53(49)61-55)44-29-22-39(23-30-44)37-18-20-38(21-19-37)40-24-31-46(32-25-40)60-51-15-7-4-12-47(51)48-36-42(28-35-52(48)60)56-58-50-14-6-9-17-54(50)62-56/h1-44H;2*1-36H |
| InChIKey | FSQCNGJVRZLBOM-UHFFFAOYSA-N |
| XLogP | 49.88 |
| TPSA | 154.41 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 198 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2575.12 |
| LogP ≤ 5 | 49.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |