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

C42H50N4O4S — CID 58704961

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

2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58704961) has the molecular formula C42H50N4O4S and a molecular weight of 706.95 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 58704961
• Molecular Formula: C42H50N4O4S
• Molecular Weight: 706.95 g/mol
• Exact Mass: 706.36
• IUPAC Name: 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C/N=N/c2cccc(S(=O)(=O)c3cccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3)c2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C42H50N4O4S/c1-39(2,3)33-19-27(20-34(37(33)47)40(4,5)6)25-43-45-29-15-13-17-31(23-29)51(49,50)32-18-14-16-30(24-32)46-44-26-28-21-35(41(7,8)9)38(48)36(22-28)42(10,11)12/h13-26H,1-12H3/b45-43+,46-44+
• InChIKey: KIPCXHYZZFABDV-MWOVFPFUSA-N
• XLogP: 11.51
• TPSA: 117.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.95
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58704961) is 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cccc(S(=O)(=O)c3cccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3)c2)C=C(C(C)(C)C)C1=O.

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

The InChIKey is KIPCXHYZZFABDV-MWOVFPFUSA-N. The full InChI is InChI=1S/C42H50N4O4S/c1-39(2,3)33-19-27(20-34(37(33)47)40(4,5)6)25-43-45-29-15-13-17-31(23-29)51(49,50)32-18-14-16-30(24-32)46-44-26-28-21-35(41(7,8)9)38(48)36(22-28)42(10,11)12/h13-26H,1-12H3/b45-43+,46-44+.

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

2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 706.95 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58704961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).