About N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline (PubChem CID 176810722) has the molecular formula C60H39NO
and a molecular weight of 789.98 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline |
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| PubChem CID | 176810722 |
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| Molecular Formula | C60H39NO |
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| Molecular Weight | 789.98 g/mol |
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| Exact Mass | 789.30 |
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| IUPAC Name | N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline |
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| SMILES | c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)ccc2c1 |
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| InChI | InChI=1S/C60H39NO/c1-2-10-48-38-49(24-20-40(48)8-1)44-28-34-52(35-29-44)61(53-36-30-46(31-37-53)55-13-7-15-59-60(55)56-12-5-6-14-58(56)62-59)51-32-26-42(27-33-51)41-16-18-43(19-17-41)50-25-23-47-22-21-45-9-3-4-11-54(45)57(47)39-50/h1-39H |
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| InChIKey | HUCSSCFATNJIGK-UHFFFAOYSA-N |
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| XLogP | 17.18 |
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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 | 7 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 789.98 |
| LogP ≤ 5 | 17.18 |
| 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-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline (CID 176810722) is N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline is c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)ccc2c1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline?
The InChIKey is HUCSSCFATNJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-10-48-38-49(24-20-40(48)8-1)44-28-34-52(35-29-44)61(53-36-30-46(31-37-53)55-13-7-15-59-60(55)56-12-5-6-14-58(56)62-59)51-32-26-42(27-33-51)41-16-18-43(19-17-41)50-25-23-47-22-21-45-9-3-4-11-54(45)57(47)39-50/h1-39H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline?
N-(4-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline has a molecular weight of 789.98 g/mol, XLogP of 17.18, 7 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-2-ylphenyl)-4-(4-phenanthren-3-ylphenyl)aniline is sourced from PubChem (CID 176810722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).