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

C30H32N2OS — CID 142980839

IUPAC2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCc1sc(C(/N=N/c2ccccc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc12
InChIInChI=1S/C30H32N2OS/c1-19-22-15-11-12-16-23(22)28(34-19)26(32-31-21-13-9-8-10-14-21)20-17-24(29(2,3)4)27(33)25(18-20)30(5,6)7/h8-18H,1-7H3/b32-31+
InChIKeyRGFJMYOMRVEBGF-QNEJGDQOSA-N
MW468.67 g/mol
LogP9.23
Rot. Bonds3

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

2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 142980839) has the molecular formula C30H32N2OS and a molecular weight of 468.67 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID142980839
Molecular FormulaC30H32N2OS
Molecular Weight468.67 g/mol
Exact Mass468.22
IUPAC Name2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCc1sc(C(/N=N/c2ccccc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc12
InChIInChI=1S/C30H32N2OS/c1-19-22-15-11-12-16-23(22)28(34-19)26(32-31-21-13-9-8-10-14-21)20-17-24(29(2,3)4)27(33)25(18-20)30(5,6)7/h8-18H,1-7H3/b32-31+
InChIKeyRGFJMYOMRVEBGF-QNEJGDQOSA-N
XLogP9.23
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 59.23
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)-[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 142980785
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-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58793410
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-[(2,4-dichlorophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 142981119
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-[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
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15093577
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
CID 20756230
4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 142980874
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
1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
CID 159324203

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one (CID 142980839) is 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one is Cc1sc(C(/N=N/c2ccccc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc12.
What is the InChIKey of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is RGFJMYOMRVEBGF-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H32N2OS/c1-19-22-15-11-12-16-23(22)28(34-19)26(32-31-21-13-9-8-10-14-21)20-17-24(29(2,3)4)27(33)25(18-20)30(5,6)7/h8-18H,1-7H3/b32-31+.
What are the key properties of 2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3-methyl-2-benzothiophen-1-yl)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 468.67 g/mol, XLogP of 9.23, 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)-phenyldiazenylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).