About 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (PubChem CID 90273150) has the molecular formula C46H37N7O4
and a molecular weight of 751.85 g/mol. Its IUPAC name is 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.
Molecular Properties
| Compound Name | 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline |
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| PubChem CID | 90273150 |
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| Molecular Formula | C46H37N7O4 |
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| Molecular Weight | 751.85 g/mol |
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| Exact Mass | 751.29 |
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| IUPAC Name | 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline |
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| SMILES | CC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1 |
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| InChI | InChI=1S/C46H37N7O4/c1-32(2)31-49-47-43-41(33-23-27-39(28-24-33)50(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45(52(54)55)46(53(56)57)42(44(43)48-49)34-25-29-40(30-26-34)51(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32H,31H2,1-2H3 |
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| InChIKey | MTBLILQQWBDXHQ-UHFFFAOYSA-N |
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| XLogP | 12.18 |
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| TPSA | 123.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.85 |
| LogP ≤ 5 | 12.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (CID 90273150) is 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is CC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The InChIKey is MTBLILQQWBDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N7O4/c1-32(2)31-49-47-43-41(33-23-27-39(28-24-33)50(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45(52(54)55)46(53(56)57)42(44(43)48-49)34-25-29-40(30-26-34)51(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32H,31H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline has a molecular weight of 751.85 g/mol, XLogP of 12.18, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90273150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).