About 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (PubChem CID 14366502) has the molecular formula C48H40N2
and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.
Molecular Properties
| Compound Name | 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline |
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| PubChem CID | 14366502 |
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| Molecular Formula | C48H40N2 |
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| Molecular Weight | 644.86 g/mol |
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| Exact Mass | 644.32 |
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| IUPAC Name | 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline |
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| SMILES | Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C48H40N2/c1-37-13-29-45(30-14-37)49(43-9-5-3-6-10-43)47-33-25-41(26-34-47)23-21-39-17-19-40(20-18-39)22-24-42-27-35-48(36-28-42)50(44-11-7-4-8-12-44)46-31-15-38(2)16-32-46/h3-36H,1-2H3/b23-21+,24-22+ |
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| InChIKey | OVHSSFYETUBJMQ-MBALSZOMSA-N |
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| XLogP | 13.58 |
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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 | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.86 |
| LogP ≤ 5 | 13.58 |
| 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-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (CID 14366502) is 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The InChIKey is OVHSSFYETUBJMQ-MBALSZOMSA-N. The full InChI is InChI=1S/C48H40N2/c1-37-13-29-45(30-14-37)49(43-9-5-3-6-10-43)47-33-25-41(26-34-47)23-21-39-17-19-40(20-18-39)22-24-42-27-35-48(36-28-42)50(44-11-7-4-8-12-44)46-31-15-38(2)16-32-46/h3-36H,1-2H3/b23-21+,24-22+.
What are the key properties of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline has a molecular weight of 644.86 g/mol, XLogP of 13.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 14366502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).