About N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 170399541) has the molecular formula C56H39NO
and a molecular weight of 741.93 g/mol. Its IUPAC name is N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline.
Molecular Properties
| Compound Name | N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline |
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| PubChem CID | 170399541 |
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| Molecular Formula | C56H39NO |
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| Molecular Weight | 741.93 g/mol |
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| Exact Mass | 741.30 |
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| IUPAC Name | N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline |
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| SMILES | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6cccc(-c7cc8ccccc8o7)c6)cc5)cc4)c4cccc(-c5ccccc5)c4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C56H39NO/c1-3-11-40(12-4-1)42-21-23-43(24-22-42)45-29-33-52(34-30-45)57(54-19-10-17-49(38-54)41-13-5-2-6-14-41)53-35-31-46(32-36-53)44-25-27-47(28-26-44)48-16-9-18-50(37-48)56-39-51-15-7-8-20-55(51)58-56/h1-39H |
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| InChIKey | BUDAXHMLWUDAQF-UHFFFAOYSA-N |
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| XLogP | 15.90 |
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| TPSA | 16.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 741.93 |
| LogP ≤ 5 | 15.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline (CID 170399541) is N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6cccc(-c7cc8ccccc8o7)c6)cc5)cc4)c4cccc(-c5ccccc5)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is BUDAXHMLWUDAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39NO/c1-3-11-40(12-4-1)42-21-23-43(24-22-42)45-29-33-52(34-30-45)57(54-19-10-17-49(38-54)41-13-5-2-6-14-41)53-35-31-46(32-36-53)44-25-27-47(28-26-44)48-16-9-18-50(37-48)56-39-51-15-7-8-20-55(51)58-56/h1-39H.
What are the key properties of N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 741.93 g/mol, XLogP of 15.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170399541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).