About 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734341) has the molecular formula C29H31F3N2O
and a molecular weight of 480.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
Molecular Properties
| Compound Name | 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one |
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| PubChem CID | 20734341 |
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| Molecular Formula | C29H31F3N2O |
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| Molecular Weight | 480.57 g/mol |
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| Exact Mass | 480.24 |
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| IUPAC Name | 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one |
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| SMILES | Cc1ccc(C(/N=N/c2ccc(C(F)(F)F)cc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 |
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| InChI | InChI=1S/C29H31F3N2O/c1-18-8-10-19(11-9-18)25(34-33-22-14-12-21(13-15-22)29(30,31)32)20-16-23(27(2,3)4)26(35)24(17-20)28(5,6)7/h8-17H,1-7H3/b34-33+ |
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| InChIKey | XQMNFPYLXYMMBQ-JEIPZWNWSA-N |
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| XLogP | 9.04 |
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| TPSA | 41.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.57 |
| LogP ≤ 5 | 9.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20734341) is 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(C(/N=N/c2ccc(C(F)(F)F)cc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is XQMNFPYLXYMMBQ-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H31F3N2O/c1-18-8-10-19(11-9-18)25(34-33-22-14-12-21(13-15-22)29(30,31)32)20-16-23(27(2,3)4)26(35)24(17-20)28(5,6)7/h8-17H,1-7H3/b34-33+.
What are the key properties of 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 480.57 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-methylphenyl)-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).