N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
C178H120N12S6 — CID 158722839
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)c3cccc4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C62H42N4S2.C60H40N4S2.C56H38N4S2/c1-3-11-43(12-4-1)45-19-31-51(32-20-45)65(52-33-21-46(22-34-52)44-13-5-2-6-14-44)53-35-23-47(24-36-53)48-25-37-54(38-26-48)66(55-39-27-49(28-40-55)61-63-57-15-7-9-17-59(57)67-61)56-41-29-50(30-42-56)62-64-58-16-8-10-18-60(58)68-62;1-2-11-41(12-3-1)42-23-33-51(34-24-42)64(56-18-10-14-45-13-4-5-15-53(45)56)52-35-25-44(26-36-52)43-21-31-48(32-22-43)63(49-37-27-46(28-38-49)59-61-54-16-6-8-19-57(54)65-59)50-39-29-47(30-40-50)60-62-55-17-7-9-20-58(55)66-60;1-3-11-39(12-4-1)40-19-29-46(30-20-40)59(45-13-5-2-6-14-45)47-31-21-41(22-32-47)42-23-33-48(34-24-42)60(49-35-25-43(26-36-49)55-57-51-15-7-9-17-53(51)61-55)50-37-27-44(28-38-50)56-58-52-16-8-10-18-54(52)62-56/h1-42H;1-40H;1-38H
InChIKeyIKDCMQBCIWVBND-UHFFFAOYSA-N
MW2619.40 g/mol
LogP52.36
Rot. Bonds31
About N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 158722839) has the molecular formula C178H120N12S6 and a molecular weight of 2619.40 g/mol. Its IUPAC name is N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline |
|---|---|
| PubChem CID | 158722839 |
| Molecular Formula | C178H120N12S6 |
| Molecular Weight | 2619.40 g/mol |
| Exact Mass | 2616.81 |
| IUPAC Name | N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline |
| SMILES | c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)c3cccc4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1 |
| InChI | InChI=1S/C62H42N4S2.C60H40N4S2.C56H38N4S2/c1-3-11-43(12-4-1)45-19-31-51(32-20-45)65(52-33-21-46(22-34-52)44-13-5-2-6-14-44)53-35-23-47(24-36-53)48-25-37-54(38-26-48)66(55-39-27-49(28-40-55)61-63-57-15-7-9-17-59(57)67-61)56-41-29-50(30-42-56)62-64-58-16-8-10-18-60(58)68-62;1-2-11-41(12-3-1)42-23-33-51(34-24-42)64(56-18-10-14-45-13-4-5-15-53(45)56)52-35-25-44(26-36-52)43-21-31-48(32-22-43)63(49-37-27-46(28-38-49)59-61-54-16-6-8-19-57(54)65-59)50-39-29-47(30-40-50)60-62-55-17-7-9-20-58(55)66-60;1-3-11-39(12-4-1)40-19-29-46(30-20-40)59(45-13-5-2-6-14-45)47-31-21-41(22-32-47)42-23-33-48(34-24-42)60(49-35-25-43(26-36-49)55-57-51-15-7-9-17-53(51)61-55)50-37-27-44(28-38-50)56-58-52-16-8-10-18-54(52)62-56/h1-42H;1-40H;1-38H |
| InChIKey | IKDCMQBCIWVBND-UHFFFAOYSA-N |
| XLogP | 52.36 |
| TPSA | 96.78 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 196 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2619.40 |
| LogP ≤ 5 | 52.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 158722839) is N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)c3cccc4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is IKDCMQBCIWVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4S2.C60H40N4S2.C56H38N4S2/c1-3-11-43(12-4-1)45-19-31-51(32-20-45)65(52-33-21-46(22-34-52)44-13-5-2-6-14-44)53-35-23-47(24-36-53)48-25-37-54(38-26-48)66(55-39-27-49(28-40-55)61-63-57-15-7-9-17-59(57)67-61)56-41-29-50(30-42-56)62-64-58-16-8-10-18-60(58)68-62;1-2-11-41(12-3-1)42-23-33-51(34-24-42)64(56-18-10-14-45-13-4-5-15-53(45)56)52-35-25-44(26-36-52)43-21-31-48(32-22-43)63(49-37-27-46(28-38-49)59-61-54-16-6-8-19-57(54)65-59)50-39-29-47(30-40-50)60-62-55-17-7-9-20-58(55)66-60;1-3-11-39(12-4-1)40-19-29-46(30-20-40)59(45-13-5-2-6-14-45)47-31-21-41(22-32-47)42-23-33-48(34-24-42)60(49-35-25-43(26-36-49)55-57-51-15-7-9-17-53(51)61-55)50-37-27-44(28-38-50)56-58-52-16-8-10-18-54(52)62-56/h1-42H;1-40H;1-38H.
What are the key properties of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 2619.40 g/mol, XLogP of 52.36, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 158722839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158722839 — identifiers, structure, computed properties (public domain)
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