About N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine (PubChem CID 176820582) has the molecular formula C54H35NO
and a molecular weight of 713.88 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine.
Molecular Properties
| Compound Name | N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine |
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| PubChem CID | 176820582 |
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| Molecular Formula | C54H35NO |
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| Molecular Weight | 713.88 g/mol |
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| Exact Mass | 713.27 |
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| IUPAC Name | N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine |
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| SMILES | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)c3c2oc2ccccc23)cc1 |
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| InChI | InChI=1S/C54H35NO/c1-2-11-37(12-3-1)50-34-33-49(53-51-18-8-9-20-52(51)56-54(50)53)40-25-29-43(30-26-40)55(44-31-32-48-41(35-44)22-21-38-14-5-7-17-46(38)48)42-27-23-39(24-28-42)47-19-10-15-36-13-4-6-16-45(36)47/h1-35H |
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| InChIKey | NDSCVFXJMLLLHJ-UHFFFAOYSA-N |
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| XLogP | 15.52 |
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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 | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 713.88 |
| LogP ≤ 5 | 15.52 |
| 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-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine (CID 176820582) is N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(ccc6ccccc65)c4)cc3)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine?
The InChIKey is NDSCVFXJMLLLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-2-11-37(12-3-1)50-34-33-49(53-51-18-8-9-20-52(51)56-54(50)53)40-25-29-43(30-26-40)55(44-31-32-48-41(35-44)22-21-38-14-5-7-17-46(38)48)42-27-23-39(24-28-42)47-19-10-15-36-13-4-6-16-45(36)47/h1-35H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine?
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine has a molecular weight of 713.88 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 176820582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).