About N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176820912) has the molecular formula C56H35NO2
and a molecular weight of 753.90 g/mol. Its IUPAC name is N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine.
Molecular Properties
| Compound Name | N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine |
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| PubChem CID | 176820912 |
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| Molecular Formula | C56H35NO2 |
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| Molecular Weight | 753.90 g/mol |
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| Exact Mass | 753.27 |
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| IUPAC Name | N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine |
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| SMILES | c1ccc(-c2ccc(-c3ccc(N(c4cccc5c4ccc4ccccc45)c4cccc5oc6c(-c7ccccc7)cccc6c45)c4c3oc3ccccc34)cc2)cc1 |
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| InChI | InChI=1S/C56H35NO2/c1-3-14-36(15-4-1)37-28-30-40(31-29-37)43-34-35-50(54-46-20-9-10-26-51(46)58-56(43)54)57(48-24-12-22-44-41-19-8-7-18-39(41)32-33-45(44)48)49-25-13-27-52-53(49)47-23-11-21-42(55(47)59-52)38-16-5-2-6-17-38/h1-35H |
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| InChIKey | PNLHLACEHIXKHJ-UHFFFAOYSA-N |
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| XLogP | 16.26 |
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| TPSA | 29.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 753.90 |
| LogP ≤ 5 | 16.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine (CID 176820912) is N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4cccc5c4ccc4ccccc45)c4cccc5oc6c(-c7ccccc7)cccc6c45)c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is PNLHLACEHIXKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NO2/c1-3-14-36(15-4-1)37-28-30-40(31-29-37)43-34-35-50(54-46-20-9-10-26-51(46)58-56(43)54)57(48-24-12-22-44-41-19-8-7-18-39(41)32-33-45(44)48)49-25-13-27-52-53(49)47-23-11-21-42(55(47)59-52)38-16-5-2-6-17-38/h1-35H.
What are the key properties of N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine?
N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 753.90 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).