About N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline (PubChem CID 123191031) has the molecular formula C44H42N2
and a molecular weight of 598.83 g/mol. Its IUPAC name is N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline |
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| PubChem CID | 123191031 |
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| Molecular Formula | C44H42N2 |
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| Molecular Weight | 598.83 g/mol |
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| Exact Mass | 598.33 |
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| IUPAC Name | N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline |
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| SMILES | Cc1ccc(N(c2ccc(C=Cc3ccc(N(c4ccc(C)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1 |
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| InChI | InChI=1S/C44H42N2/c1-31-7-19-39(20-8-31)45(43-23-11-33(3)35(5)29-43)41-25-15-37(16-26-41)13-14-38-17-27-42(28-18-38)46(40-21-9-32(2)10-22-40)44-24-12-34(4)36(6)30-44/h7-30H,1-6H3 |
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| InChIKey | NKAJFWLDEGDPFR-UHFFFAOYSA-N |
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| XLogP | 12.65 |
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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 | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.83 |
| LogP ≤ 5 | 12.65 |
| 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 N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline (CID 123191031) is N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C=Cc3ccc(N(c4ccc(C)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The InChIKey is NKAJFWLDEGDPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2/c1-31-7-19-39(20-8-31)45(43-23-11-33(3)35(5)29-43)41-25-15-37(16-26-41)13-14-38-17-27-42(28-18-38)46(40-21-9-32(2)10-22-40)44-24-12-34(4)36(6)30-44/h7-30H,1-6H3.
What are the key properties of N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline has a molecular weight of 598.83 g/mol, XLogP of 12.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 123191031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).