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

C44H46Cl2F6N4O2 — CID 58013373

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

2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013373) has the molecular formula C44H46Cl2F6N4O2 and a molecular weight of 847.77 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 58013373
• Molecular Formula: C44H46Cl2F6N4O2
• Molecular Weight: 847.77 g/mol
• Exact Mass: 846.29
• IUPAC Name: 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C/N=N/c2c(Cl)cc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(C(F)(F)F)c3)cc2C(F)(F)F)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C44H46Cl2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-27(43(47,48)49)17-25(19-33(35)45)26-18-28(44(50,51)52)36(34(46)20-26)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+
• InChIKey: WPQNNICDMPEDFR-DSZBTAPASA-N
• XLogP: 15.69
• TPSA: 83.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.77
LogP ≤ 5	15.69
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 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013373) is 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2c(Cl)cc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(C(F)(F)F)c3)cc2C(F)(F)F)C=C(C(C)(C)C)C1=O.

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

The InChIKey is WPQNNICDMPEDFR-DSZBTAPASA-N. The full InChI is InChI=1S/C44H46Cl2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-27(43(47,48)49)17-25(19-33(35)45)26-18-28(44(50,51)52)36(34(46)20-26)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+.

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

2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 847.77 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[[2-chloro-4-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).