About 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine (PubChem CID 177280903) has the molecular formula C58H37NO
and a molecular weight of 763.94 g/mol. Its IUPAC name is 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine.
Molecular Properties
| Compound Name | 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine |
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| PubChem CID | 177280903 |
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| Molecular Formula | C58H37NO |
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| Molecular Weight | 763.94 g/mol |
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| Exact Mass | 763.29 |
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| IUPAC Name | 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine |
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| SMILES | c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4oc5ccccc5c4c3-c3ccc4ccc5ccccc5c4c3)cc2)cc1 |
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| InChI | InChI=1S/C58H37NO/c1-2-12-38(13-3-1)39-26-30-45(31-27-39)59(46-32-28-42(29-33-46)53-36-43-15-5-7-17-48(43)49-18-8-9-19-50(49)53)54-34-35-56-58(51-20-10-11-21-55(51)60-56)57(54)44-25-24-41-23-22-40-14-4-6-16-47(40)52(41)37-44/h1-37H |
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| InChIKey | RFBCPOVPRHTGMJ-UHFFFAOYSA-N |
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| XLogP | 16.67 |
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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 | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 763.94 |
| LogP ≤ 5 | 16.67 |
| 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 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The IUPAC name of 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine (CID 177280903) is 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine.
What is the SMILES notation for 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The canonical SMILES for 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4oc5ccccc5c4c3-c3ccc4ccc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
The InChIKey is RFBCPOVPRHTGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO/c1-2-12-38(13-3-1)39-26-30-45(31-27-39)59(46-32-28-42(29-33-46)53-36-43-15-5-7-17-48(43)49-18-8-9-19-50(49)53)54-34-35-56-58(51-20-10-11-21-55(51)60-56)57(54)44-25-24-41-23-22-40-14-4-6-16-47(40)52(41)37-44/h1-37H.
What are the key properties of 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine?
1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine has a molecular weight of 763.94 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 177280903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).