2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one

C21H28N2O — CID 10502473

IUPAC2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C21H28N2O/c1-20(2,3)17-12-16(13-18(19(17)24)21(4,5)6)22-14-15-8-10-23(7)11-9-15/h8-14H,1-7H3
InChIKeyLKYCGQVPRSEMMZ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.81
Rot. Bonds1

About 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one (PubChem CID 10502473) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one
PubChem CID10502473
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C21H28N2O/c1-20(2,3)17-12-16(13-18(19(17)24)21(4,5)6)22-14-15-8-10-23(7)11-9-15/h8-14H,1-7H3
InChIKeyLKYCGQVPRSEMMZ-UHFFFAOYSA-N
XLogP4.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Di-tert-butyl-4-[2-(1-methylpyridin-4(1H)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 22832079
2,6-Ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101010475
2,6-Ditert-butyl-4-(1,3-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101554148
2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
2,6-Ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58611339
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[[(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944878
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2-Tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944952
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
2,6-Ditert-butyl-4-{[(4-oxo-2,5-cyclohexadien-1-ylidene)amino]methylene}-2,5-cyclohexadien-1-one hydrochloride
CID 45047952
[4-(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101458364

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one (CID 10502473) is 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one is CN1C=CC(=CN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1.
What is the InChIKey of 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one?
The InChIKey is LKYCGQVPRSEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-20(2,3)17-12-16(13-18(19(17)24)21(4,5)6)22-14-15-8-10-23(7)11-9-15/h8-14H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one has a molecular weight of 324.47 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10502473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).