About N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 170402033) has the molecular formula C50H33NO
and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
Molecular Properties
| Compound Name | N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| PubChem CID | 170402033 |
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| Molecular Formula | C50H33NO |
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| Molecular Weight | 663.82 g/mol |
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| Exact Mass | 663.26 |
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| IUPAC Name | N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| SMILES | c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2cccc(-c3cc4ccccc4o3)c2)c1 |
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| InChI | InChI=1S/C50H33NO/c1-2-11-37-29-40(21-19-34(37)9-1)38-13-7-15-45(31-38)51(46-16-8-14-42(32-46)50-33-43-12-4-6-18-49(43)52-50)44-26-23-35(24-27-44)39-25-28-48-41(30-39)22-20-36-10-3-5-17-47(36)48/h1-33H |
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| InChIKey | IQJOTHXAXDTGBC-UHFFFAOYSA-N |
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| XLogP | 14.36 |
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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 | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.82 |
| LogP ≤ 5 | 14.36 |
| 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-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The IUPAC name of N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 170402033) is N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
What is the SMILES notation for N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The canonical SMILES for N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2cccc(-c3cc4ccccc4o3)c2)c1.
What is the InChIKey of N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The InChIKey is IQJOTHXAXDTGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO/c1-2-11-37-29-40(21-19-34(37)9-1)38-13-7-15-45(31-38)51(46-16-8-14-42(32-46)50-33-43-12-4-6-18-49(43)52-50)44-26-23-35(24-27-44)39-25-28-48-41(30-39)22-20-36-10-3-5-17-47(36)48/h1-33H.
What are the key properties of N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 663.82 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 170402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).