About N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline
N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline (PubChem CID 90193960) has the molecular formula C56H37FN2S
and a molecular weight of 788.99 g/mol. Its IUPAC name is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline.
Molecular Properties
| Compound Name | N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline |
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| PubChem CID | 90193960 |
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| Molecular Formula | C56H37FN2S |
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| Molecular Weight | 788.99 g/mol |
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| Exact Mass | 788.27 |
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| IUPAC Name | N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline |
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| SMILES | Fc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C56H37FN2S/c57-46-25-15-39(16-26-46)41-19-29-49(30-20-41)58(48-27-17-40(18-28-48)38-9-3-1-4-10-38)50-31-21-42(22-32-50)43-23-33-53-51(35-43)52-36-45(56-37-44-11-7-8-14-55(44)60-56)24-34-54(52)59(53)47-12-5-2-6-13-47/h1-37H |
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| InChIKey | BLDQLHISSGHXQQ-UHFFFAOYSA-N |
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| XLogP | 16.28 |
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| TPSA | 8.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 788.99 |
| LogP ≤ 5 | 16.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline (CID 90193960) is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline is Fc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?
The InChIKey is BLDQLHISSGHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37FN2S/c57-46-25-15-39(16-26-46)41-19-29-49(30-20-41)58(48-27-17-40(18-28-48)38-9-3-1-4-10-38)50-31-21-42(22-32-50)43-23-33-53-51(35-43)52-36-45(56-37-44-11-7-8-14-55(44)60-56)24-34-54(52)59(53)47-12-5-2-6-13-47/h1-37H.
What are the key properties of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?
N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline has a molecular weight of 788.99 g/mol, XLogP of 16.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 90193960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).