About N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline
N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline (PubChem CID 176810406) has the molecular formula C64H41NO
and a molecular weight of 840.04 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline |
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| PubChem CID | 176810406 |
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| Molecular Formula | C64H41NO |
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| Molecular Weight | 840.04 g/mol |
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| Exact Mass | 839.32 |
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| IUPAC Name | N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline |
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| SMILES | c1ccc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2ccccc2-c2cccc3c2ccc2ccccc23)c(-c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c1 |
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| InChI | InChI=1S/C64H41NO/c1-3-16-48-42(14-1)36-40-56-50(21-11-23-53(48)56)44-30-32-45(33-31-44)51-18-5-8-26-60(51)65(47-38-34-46(35-39-47)52-22-13-29-63-64(52)59-20-7-10-28-62(59)66-63)61-27-9-6-19-58(61)55-25-12-24-54-49-17-4-2-15-43(49)37-41-57(54)55/h1-41H |
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| InChIKey | WALZPMBWJVIKEG-UHFFFAOYSA-N |
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| XLogP | 18.34 |
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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 | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 840.04 |
| LogP ≤ 5 | 18.34 |
| 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-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline (CID 176810406) is N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline is c1ccc(N(c2ccc(-c3cccc4oc5ccccc5c34)cc2)c2ccccc2-c2cccc3c2ccc2ccccc23)c(-c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline?
The InChIKey is WALZPMBWJVIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-16-48-42(14-1)36-40-56-50(21-11-23-53(48)56)44-30-32-45(33-31-44)51-18-5-8-26-60(51)65(47-38-34-46(35-39-47)52-22-13-29-63-64(52)59-20-7-10-28-62(59)66-63)61-27-9-6-19-58(61)55-25-12-24-54-49-17-4-2-15-43(49)37-41-57(54)55/h1-41H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline?
N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline has a molecular weight of 840.04 g/mol, XLogP of 18.34, 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-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 176810406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).