4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C29H28Cl2N2OS — CID 142981119

IUPAC4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2Cl)c2scc3ccccc23)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C29H28Cl2N2OS/c1-28(2,3)21-13-18(14-22(26(21)34)29(4,5)6)25(27-20-10-8-7-9-17(20)16-35-27)33-32-24-12-11-19(30)15-23(24)31/h7-16H,1-6H3/b33-32+
InChIKeyZVCOMNBJRPBUOA-ULIFNZDWSA-N
MW523.53 g/mol
LogP10.23
Rot. Bonds3

About 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 142981119) has the molecular formula C29H28Cl2N2OS and a molecular weight of 523.53 g/mol. Its IUPAC name is 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID142981119
Molecular FormulaC29H28Cl2N2OS
Molecular Weight523.53 g/mol
Exact Mass522.13
IUPAC Name4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2Cl)c2scc3ccccc23)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C29H28Cl2N2OS/c1-28(2,3)21-13-18(14-22(26(21)34)29(4,5)6)25(27-20-10-8-7-9-17(20)16-35-27)33-32-24-12-11-19(30)15-23(24)31/h7-16H,1-6H3/b33-32+
InChIKeyZVCOMNBJRPBUOA-ULIFNZDWSA-N
XLogP10.23
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one
CID 142980839
2,6-ditert-butyl-4-[[(4-methoxyphenyl)diazenyl]-(3-methyl-2-benzothiophen-1-yl)methylidene]cyclohexa-2,5-dien-1-one
CID 142980992
2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 142980785
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58793428
4-[2-benzothiophen-1-yl-[2-[2-(2,6-dichlorophenyl)ethyl]aziridin-1-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 142980809
2-(2-benzothiophen-1-yl)-4-(2,4-dichlorophenyl)but-2-enoic acid
CID 91187611
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 20734274
4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 58013346
2,6-ditert-butyl-4-[[[4-chloro-2-[5-chloro-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013487
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
4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 142980929
2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013345

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 142981119) is 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2ccc(Cl)cc2Cl)c2scc3ccccc23)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is ZVCOMNBJRPBUOA-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H28Cl2N2OS/c1-28(2,3)21-13-18(14-22(26(21)34)29(4,5)6)25(27-20-10-8-7-9-17(20)16-35-27)33-32-24-12-11-19(30)15-23(24)31/h7-16H,1-6H3/b33-32+.
What are the key properties of 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 523.53 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzothiophen-1-yl-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142981119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).