4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C33H36N2OS — CID 142981156

About 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 142981156) has the molecular formula C33H36N2OS and a molecular weight of 508.73 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 142981156
• Molecular Formula: C33H36N2OS
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.25
• IUPAC Name: 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: C=CC(/N=N\C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1cc2ccccc2s1)=C1/C=CC(C)=CC1
• InChI: InChI=1S/C33H36N2OS/c1-9-27(22-16-14-21(2)15-17-22)34-35-30(29-20-23-12-10-11-13-28(23)37-29)24-18-25(32(3,4)5)31(36)26(19-24)33(6,7)8/h9-16,18-20H,1,17H2,2-8H3/b27-22+,35-34+
• InChIKey: LEADPFYYQXLBJG-KKIJVLANSA-N
• XLogP: 9.94
• TPSA: 41.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	9.94
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 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 142981156) is 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is C=CC(/N=N\C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1cc2ccccc2s1)=C1/C=CC(C)=CC1.

What is the InChIKey of 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The InChIKey is LEADPFYYQXLBJG-KKIJVLANSA-N. The full InChI is InChI=1S/C33H36N2OS/c1-9-27(22-16-14-21(2)15-17-22)34-35-30(29-20-23-12-10-11-13-28(23)37-29)24-18-25(32(3,4)5)31(36)26(19-24)33(6,7)8/h9-16,18-20H,1,17H2,2-8H3/b27-22+,35-34+.

What are the key properties of 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 508.73 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzothiophen-2-yl-[[(1Z)-1-(4-methylcyclohexa-2,4-dien-1-ylidene)prop-2-enyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142981156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).