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

C34H34N2OS2 — CID 142980814

IUPAC2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2cc3cc(-c4cccs4)ccc3s2)cc1
InChIInChI=1S/C34H34N2OS2/c1-21-10-13-25(14-11-21)35-36-31(24-18-26(33(2,3)4)32(37)27(19-24)34(5,6)7)30-20-23-17-22(12-15-29(23)39-30)28-9-8-16-38-28/h8-20H,1-7H3/b36-35+
InChIKeyYFELUQZAXMAPBP-ULDVOPSXSA-N
MW550.79 g/mol
LogP10.96
Rot. Bonds4

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

2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 142980814) has the molecular formula C34H34N2OS2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID142980814
Molecular FormulaC34H34N2OS2
Molecular Weight550.79 g/mol
Exact Mass550.21
IUPAC Name2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2cc3cc(-c4cccs4)ccc3s2)cc1
InChIInChI=1S/C34H34N2OS2/c1-21-10-13-25(14-11-21)35-36-31(24-18-26(33(2,3)4)32(37)27(19-24)34(5,6)7)30-20-23-17-22(12-15-29(23)39-30)28-9-8-16-38-28/h8-20H,1-7H3/b36-35+
InChIKeyYFELUQZAXMAPBP-ULDVOPSXSA-N
XLogP10.96
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one (CID 142980814) is 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)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)c2cc3cc(-c4cccs4)ccc3s2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YFELUQZAXMAPBP-ULDVOPSXSA-N. The full InChI is InChI=1S/C34H34N2OS2/c1-21-10-13-25(14-11-21)35-36-31(24-18-26(33(2,3)4)32(37)27(19-24)34(5,6)7)30-20-23-17-22(12-15-29(23)39-30)28-9-8-16-38-28/h8-20H,1-7H3/b36-35+.
What are the key properties of 2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(4-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 550.79 g/mol, XLogP of 10.96, 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-methylphenyl)diazenyl]-(5-thiophen-2-yl-1-benzothiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).