About N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline (PubChem CID 170541993) has the molecular formula C54H35NO
and a molecular weight of 713.88 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline |
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| PubChem CID | 170541993 |
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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-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline |
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| SMILES | c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)c(-c2ccc3c(ccc4ccccc43)c2)c1 |
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| InChI | InChI=1S/C54H35NO/c1-3-14-44-36(11-1)13-9-18-46(44)38-25-30-42(31-26-38)55(43-32-27-39(28-33-43)49-19-10-22-53-54(49)50-17-6-8-21-52(50)56-53)51-20-7-5-16-48(51)41-29-34-47-40(35-41)24-23-37-12-2-4-15-45(37)47/h1-35H |
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| InChIKey | UHCOJJGNGQRARX-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-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline (CID 170541993) is N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline is c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cccc4oc5ccccc5c34)cc2)c(-c2ccc3c(ccc4ccccc43)c2)c1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline?
The InChIKey is UHCOJJGNGQRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-14-44-36(11-1)13-9-18-46(44)38-25-30-42(31-26-38)55(43-32-27-39(28-33-43)49-19-10-22-53-54(49)50-17-6-8-21-52(50)56-53)51-20-7-5-16-48(51)41-29-34-47-40(35-41)24-23-37-12-2-4-15-45(37)47/h1-35H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline?
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline 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-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-phenanthren-2-ylaniline is sourced from PubChem (CID 170541993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).