About N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine (PubChem CID 170398318) has the molecular formula C52H35NO
and a molecular weight of 689.86 g/mol. Its IUPAC name is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine.
Molecular Properties
| Compound Name | N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine |
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| PubChem CID | 170398318 |
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| Molecular Formula | C52H35NO |
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| Molecular Weight | 689.86 g/mol |
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| Exact Mass | 689.27 |
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| IUPAC Name | N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine |
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| SMILES | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5cc6ccccc6o5)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C52H35NO/c1-2-10-36(11-3-1)37-18-20-38(21-19-37)39-24-28-44(29-25-39)53(46-32-33-49-42(34-46)23-22-40-12-4-6-14-47(40)49)45-30-26-41(27-31-45)48-15-7-8-16-50(48)52-35-43-13-5-9-17-51(43)54-52/h1-35H |
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| InChIKey | XVDPPKJSPLGCES-UHFFFAOYSA-N |
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| XLogP | 14.88 |
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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 | 7 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 689.86 |
| LogP ≤ 5 | 14.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine?
The IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine (CID 170398318) is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine?
The canonical SMILES for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5cc6ccccc6o5)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine?
The InChIKey is XVDPPKJSPLGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NO/c1-2-10-36(11-3-1)37-18-20-38(21-19-37)39-24-28-44(29-25-39)53(46-32-33-49-42(34-46)23-22-40-12-4-6-14-47(40)49)45-30-26-41(27-31-45)48-15-7-8-16-50(48)52-35-43-13-5-9-17-51(43)54-52/h1-35H.
What are the key properties of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine?
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine has a molecular weight of 689.86 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 170398318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).