About 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline
4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 58133219) has the molecular formula C46H48N2
and a molecular weight of 628.90 g/mol. Its IUPAC name is 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline |
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| PubChem CID | 58133219 |
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| Molecular Formula | C46H48N2 |
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| Molecular Weight | 628.90 g/mol |
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| Exact Mass | 628.38 |
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| IUPAC Name | 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline |
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| SMILES | CCC(C)C(C)(c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C46H48N2/c1-8-37(6)46(7,38-17-29-44(30-18-38)47(40-21-9-33(2)10-22-40)41-23-11-34(3)12-24-41)39-19-31-45(32-20-39)48(42-25-13-35(4)14-26-42)43-27-15-36(5)16-28-43/h9-32,37H,8H2,1-7H3 |
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| InChIKey | NCEVJFMNFBNVQV-UHFFFAOYSA-N |
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| XLogP | 13.21 |
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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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.90 |
| LogP ≤ 5 | 13.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline (CID 58133219) is 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline is CCC(C)C(C)(c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is NCEVJFMNFBNVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2/c1-8-37(6)46(7,38-17-29-44(30-18-38)47(40-21-9-33(2)10-22-40)41-23-11-34(3)12-24-41)39-19-31-45(32-20-39)48(42-25-13-35(4)14-26-42)43-27-15-36(5)16-28-43/h9-32,37H,8H2,1-7H3.
What are the key properties of 4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline?
4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 628.90 g/mol, XLogP of 13.21, 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-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 58133219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).