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

C31H34N2O2S — CID 142980992

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

2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 142980992) has the molecular formula C31H34N2O2S and a molecular weight of 498.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 142980992
• Molecular Formula: C31H34N2O2S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.23
• IUPAC Name: 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one
• SMILES: COc1ccc(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc(C)c3ccccc23)cc1
• InChI: InChI=1S/C31H34N2O2S/c1-19-23-11-9-10-12-24(23)29(36-19)27(33-32-21-13-15-22(35-8)16-14-21)20-17-25(30(2,3)4)28(34)26(18-20)31(5,6)7/h9-18H,1-8H3/b33-32+
• InChIKey: VJNXRFDFIWLUSS-ULIFNZDWSA-N
• XLogP: 9.24
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one (CID 142980992) is 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one is COc1ccc(/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-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is VJNXRFDFIWLUSS-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H34N2O2S/c1-19-23-11-9-10-12-24(23)29(36-19)27(33-32-21-13-15-22(35-8)16-14-21)20-17-25(30(2,3)4)28(34)26(18-20)31(5,6)7/h9-18H,1-8H3/b33-32+.

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

2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 498.69 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).