2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C31H34N2OS — CID 142980785

About 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 142980785) has the molecular formula C31H34N2OS and a molecular weight of 482.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 142980785
• Molecular Formula: C31H34N2OS
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.24
• IUPAC Name: 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: Cc1ccc(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc(C)c3ccccc23)cc1
• InChI: InChI=1S/C31H34N2OS/c1-19-13-15-22(16-14-19)32-33-27(29-24-12-10-9-11-23(24)20(2)35-29)21-17-25(30(3,4)5)28(34)26(18-21)31(6,7)8/h9-18H,1-8H3/b33-32+
• InChIKey: SQSXGRCCXUIEHC-ULIFNZDWSA-N
• XLogP: 9.54
• TPSA: 41.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 142980785) is 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc(C)c3ccccc23)cc1.

What is the InChIKey of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is SQSXGRCCXUIEHC-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H34N2OS/c1-19-13-15-22(16-14-19)32-33-27(29-24-12-10-9-11-23(24)20(2)35-29)21-17-25(30(3,4)5)28(34)26(18-21)31(6,7)8/h9-18H,1-8H3/b33-32+.

What are the key properties of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 482.69 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).