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

C38H34Cl2F6N4O2 — CID 58013354

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

4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 58013354) has the molecular formula C38H34Cl2F6N4O2 and a molecular weight of 763.61 g/mol. Its IUPAC name is 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
• PubChem CID: 58013354
• Molecular Formula: C38H34Cl2F6N4O2
• Molecular Weight: 763.61 g/mol
• Exact Mass: 762.20
• IUPAC Name: 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
• SMILES: CC1=CC(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Cl)C=C(C)C1=O
• InChI: InChI=1S/C38H34Cl2F6N4O2/c1-19-9-21(10-20(2)33(19)51)17-47-49-31-15-25(37(41,42)43)23(13-29(31)39)24-14-30(40)32(16-26(24)38(44,45)46)50-48-18-22-11-27(35(3,4)5)34(52)28(12-22)36(6,7)8/h9-18H,1-8H3/b49-47+,50-48+
• InChIKey: HUDNSKGIUICEKV-RYZURTRPSA-N
• XLogP: 13.64
• TPSA: 83.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.61
LogP ≤ 5	13.64
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-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 58013354) is 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Cl)C=C(C)C1=O.

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

The InChIKey is HUDNSKGIUICEKV-RYZURTRPSA-N. The full InChI is InChI=1S/C38H34Cl2F6N4O2/c1-19-9-21(10-20(2)33(19)51)17-47-49-31-15-25(37(41,42)43)23(13-29(31)39)24-14-30(40)32(16-26(24)38(44,45)46)50-48-18-22-11-27(35(3,4)5)34(52)28(12-22)36(6,7)8/h9-18H,1-8H3/b49-47+,50-48+.

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

4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 763.61 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-4-[5-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).