About N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine (PubChem CID 168805062) has the molecular formula C54H35NO
and a molecular weight of 713.88 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine.
Molecular Properties
| Compound Name | N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine |
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| PubChem CID | 168805062 |
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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-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine |
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| SMILES | c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cc23)cc1 |
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| InChI | InChI=1S/C54H35NO/c1-2-10-39(11-3-1)49-15-8-16-50-52-34-44(26-32-53(52)56-54(49)50)38-23-29-46(30-24-38)55(47-31-25-41-19-18-40-12-6-7-14-48(40)51(41)35-47)45-27-21-37(22-28-45)43-20-17-36-9-4-5-13-42(36)33-43/h1-35H |
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| InChIKey | CKEBKSFGIUWROL-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-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine (CID 168805062) is N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cc23)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?
The InChIKey is CKEBKSFGIUWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-2-10-39(11-3-1)49-15-8-16-50-52-34-44(26-32-53(52)56-54(49)50)38-23-29-46(30-24-38)55(47-31-25-41-19-18-40-12-6-7-14-48(40)51(41)35-47)45-27-21-37(22-28-45)43-20-17-36-9-4-5-13-42(36)33-43/h1-35H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?
N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-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-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine is sourced from PubChem (CID 168805062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).