About N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 170402177) has the molecular formula C56H37NO
and a molecular weight of 739.92 g/mol. Its IUPAC name is N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| PubChem CID | 170402177 |
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| Molecular Formula | C56H37NO |
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| Molecular Weight | 739.92 g/mol |
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| Exact Mass | 739.29 |
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| IUPAC Name | N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| SMILES | c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4ccc5ccccc5c4)c3)cc2)cc(-c2cc3ccccc3o2)c1 |
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| InChI | InChI=1S/C56H37NO/c1-2-11-42-33-46(21-19-38(42)9-1)44-14-8-16-52(36-44)57(51-30-25-40(26-31-51)45-27-32-54-47(34-45)22-20-41-10-3-5-17-53(41)54)50-28-23-39(24-29-50)43-13-7-15-48(35-43)56-37-49-12-4-6-18-55(49)58-56/h1-37H |
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| InChIKey | AHMXETAANCOEDH-UHFFFAOYSA-N |
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| XLogP | 16.03 |
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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 | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 739.92 |
| LogP ≤ 5 | 16.03 |
| 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-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 170402177) is N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
What is the SMILES notation for N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4ccc5ccccc5c4)c3)cc2)cc(-c2cc3ccccc3o2)c1.
What is the InChIKey of N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The InChIKey is AHMXETAANCOEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO/c1-2-11-42-33-46(21-19-38(42)9-1)44-14-8-16-52(36-44)57(51-30-25-40(26-31-51)45-27-32-54-47(34-45)22-20-41-10-3-5-17-53(41)54)50-28-23-39(24-29-50)43-13-7-15-48(35-43)56-37-49-12-4-6-18-55(49)58-56/h1-37H.
What are the key properties of N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 739.92 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 170402177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).