About N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine
N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine (PubChem CID 170400508) has the molecular formula C48H31NO
and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine.
Molecular Properties
| Compound Name | N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine |
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| PubChem CID | 170400508 |
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| Molecular Formula | C48H31NO |
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| Molecular Weight | 637.78 g/mol |
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| Exact Mass | 637.24 |
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| IUPAC Name | N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine |
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| SMILES | c1cc(-c2ccc3cc(N(c4ccc5ccccc5c4)c4cc5ccccc5c5ccccc45)ccc3c2)cc(-c2cc3ccccc3o2)c1 |
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| InChI | InChI=1S/C48H31NO/c1-2-11-34-28-41(24-22-32(34)10-1)49(46-30-38-12-3-5-16-43(38)44-17-6-7-18-45(44)46)42-25-23-36-26-35(20-21-37(36)29-42)33-14-9-15-39(27-33)48-31-40-13-4-8-19-47(40)50-48/h1-31H |
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| InChIKey | QKJVCDSFCXCEFB-UHFFFAOYSA-N |
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| XLogP | 13.85 |
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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 | 5 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.78 |
| LogP ≤ 5 | 13.85 |
| 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-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine?
The IUPAC name of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine (CID 170400508) is N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine.
What is the SMILES notation for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine?
The canonical SMILES for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine is c1cc(-c2ccc3cc(N(c4ccc5ccccc5c4)c4cc5ccccc5c5ccccc45)ccc3c2)cc(-c2cc3ccccc3o2)c1.
What is the InChIKey of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine?
The InChIKey is QKJVCDSFCXCEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-11-34-28-41(24-22-32(34)10-1)49(46-30-38-12-3-5-16-43(38)44-17-6-7-18-45(44)46)42-25-23-36-26-35(20-21-37(36)29-42)33-14-9-15-39(27-33)48-31-40-13-4-8-19-47(40)50-48/h1-31H.
What are the key properties of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine?
N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine is sourced from PubChem (CID 170400508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).