About 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline
4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline (PubChem CID 134394669) has the molecular formula C64H50N2
and a molecular weight of 847.12 g/mol. Its IUPAC name is 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline.
Molecular Properties
| Compound Name | 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline |
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| PubChem CID | 134394669 |
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| Molecular Formula | C64H50N2 |
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| Molecular Weight | 847.12 g/mol |
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| Exact Mass | 846.40 |
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| IUPAC Name | 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline |
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| SMILES | CCc1ccc(/C(=C(\c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C64H50N2/c1-2-48-28-30-54(31-29-48)64(56-38-34-50(35-39-56)52-42-46-62(47-43-52)66(59-24-14-6-15-25-59)60-26-16-7-17-27-60)63(53-18-8-3-9-19-53)55-36-32-49(33-37-55)51-40-44-61(45-41-51)65(57-20-10-4-11-21-57)58-22-12-5-13-23-58/h3-47H,2H2,1H3/b64-63- |
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| InChIKey | AAULKKLNDQBOFG-MJGXADGJSA-N |
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| XLogP | 17.53 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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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 | 847.12 |
| LogP ≤ 5 | 17.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline (CID 134394669) is 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline is CCc1ccc(/C(=C(\c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline?
The InChIKey is AAULKKLNDQBOFG-MJGXADGJSA-N. The full InChI is InChI=1S/C64H50N2/c1-2-48-28-30-54(31-29-48)64(56-38-34-50(35-39-56)52-42-46-62(47-43-52)66(59-24-14-6-15-25-59)60-26-16-7-17-27-60)63(53-18-8-3-9-19-53)55-36-32-49(33-37-55)51-40-44-61(45-41-51)65(57-20-10-4-11-21-57)58-22-12-5-13-23-58/h3-47H,2H2,1H3/b64-63-.
What are the key properties of 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline?
4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline has a molecular weight of 847.12 g/mol, XLogP of 17.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-2-(4-ethylphenyl)-1-phenyl-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 134394669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).