About N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine
N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine (PubChem CID 176810444) has the molecular formula C54H35NO
and a molecular weight of 713.88 g/mol. Its IUPAC name is N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine.
Molecular Properties
| Compound Name | N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine |
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| PubChem CID | 176810444 |
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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-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine |
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| SMILES | c1ccc(N(c2ccccc2-c2cccc3ccccc23)c2cccc3oc4ccccc4c23)c(-c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c1 |
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| InChI | InChI=1S/C54H35NO/c1-4-17-43-37(13-1)15-11-21-46(43)47-19-6-9-23-50(47)55(51-24-12-26-53-54(51)48-20-7-10-25-52(48)56-53)49-22-8-5-18-45(49)39-29-27-36(28-30-39)40-33-34-44-41(35-40)32-31-38-14-2-3-16-42(38)44/h1-35H |
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| InChIKey | BSCDMIGGLAZVJW-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-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine?
The IUPAC name of N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine (CID 176810444) is N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine.
What is the SMILES notation for N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine?
The canonical SMILES for N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine is c1ccc(N(c2ccccc2-c2cccc3ccccc23)c2cccc3oc4ccccc4c23)c(-c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c1.
What is the InChIKey of N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine?
The InChIKey is BSCDMIGGLAZVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-4-17-43-37(13-1)15-11-21-46(43)47-19-6-9-23-50(47)55(51-24-12-26-53-54(51)48-20-7-10-25-52(48)56-53)49-22-8-5-18-45(49)39-29-27-36(28-30-39)40-33-34-44-41(35-40)32-31-38-14-2-3-16-42(38)44/h1-35H.
What are the key properties of N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine?
N-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-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-(2-naphthalen-1-ylphenyl)-N-[2-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 176810444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).