About N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 91746103) has the molecular formula C47H41BrN2
and a molecular weight of 713.76 g/mol. Its IUPAC name is N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline |
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| PubChem CID | 91746103 |
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| Molecular Formula | C47H41BrN2 |
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| Molecular Weight | 713.76 g/mol |
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| Exact Mass | 712.25 |
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| IUPAC Name | N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline |
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| SMILES | Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(c3ccc(Br)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C47H41BrN2/c1-33-5-21-41(22-6-33)49(42-23-7-34(2)8-24-42)45-29-15-38(16-30-45)47(37-13-19-40(48)20-14-37)39-17-31-46(32-18-39)50(43-25-9-35(3)10-26-43)44-27-11-36(4)12-28-44/h5-32,47H,1-4H3 |
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| InChIKey | VEZPOQPLIRSMTP-UHFFFAOYSA-N |
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| XLogP | 13.80 |
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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 | 9 |
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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 | 713.76 |
| LogP ≤ 5 | 13.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 91746103) is N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(c3ccc(Br)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is VEZPOQPLIRSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41BrN2/c1-33-5-21-41(22-6-33)49(42-23-7-34(2)8-24-42)45-29-15-38(16-30-45)47(37-13-19-40(48)20-14-37)39-17-31-46(32-18-39)50(43-25-9-35(3)10-26-43)44-27-11-36(4)12-28-44/h5-32,47H,1-4H3.
What are the key properties of N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 713.76 g/mol, XLogP of 13.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromophenyl)-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 91746103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).