4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C38H36F6N4O2 — CID 58013381

About 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 58013381) has the molecular formula C38H36F6N4O2 and a molecular weight of 694.72 g/mol. Its IUPAC name is 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
• PubChem CID: 58013381
• Molecular Formula: C38H36F6N4O2
• Molecular Weight: 694.72 g/mol
• Exact Mass: 694.27
• IUPAC Name: 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
• SMILES: CC1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)c(C(F)(F)F)c2)C=C(C)C1=O
• InChI: InChI=1S/C38H36F6N4O2/c1-21-13-23(14-22(2)33(21)49)19-45-47-25-9-11-27(29(17-25)37(39,40)41)28-12-10-26(18-30(28)38(42,43)44)48-46-20-24-15-31(35(3,4)5)34(50)32(16-24)36(6,7)8/h9-20H,1-8H3/b47-45+,48-46+
• InChIKey: BRXCADJYQDXPJB-MLGMXDONSA-N
• XLogP: 12.33
• TPSA: 83.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.72
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 58013381) is 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)c(C(F)(F)F)c2)C=C(C)C1=O.

What is the InChIKey of 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?

The InChIKey is BRXCADJYQDXPJB-MLGMXDONSA-N. The full InChI is InChI=1S/C38H36F6N4O2/c1-21-13-23(14-22(2)33(21)49)19-45-47-25-9-11-27(29(17-25)37(39,40)41)28-12-10-26(18-30(28)38(42,43)44)48-46-20-24-15-31(35(3,4)5)34(50)32(16-24)36(6,7)8/h9-20H,1-8H3/b47-45+,48-46+.

What are the key properties of 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?

4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 694.72 g/mol, XLogP of 12.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).