2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one

C24H35NO — CID 102322525

IUPAC2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
SMILESCCC1=CN(C)C=C(CC)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H35NO/c1-10-16-14-25(9)15-17(11-2)21(16)18-12-19(23(3,4)5)22(26)20(13-18)24(6,7)8/h12-15H,10-11H2,1-9H3
InChIKeyKCSKXNHEWCYKKY-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.34
Rot. Bonds2

About 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one (PubChem CID 102322525) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
PubChem CID102322525
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
SMILESCCC1=CN(C)C=C(CC)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H35NO/c1-10-16-14-25(9)15-17(11-2)21(16)18-12-19(23(3,4)5)22(26)20(13-18)24(6,7)8/h12-15H,10-11H2,1-9H3
InChIKeyKCSKXNHEWCYKKY-UHFFFAOYSA-N
XLogP6.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Ditert-butyl-4-[[tert-butyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 314122
4-[Bis(dimethylamino)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 12613132
2,6-Di-tert-butyl-4-[2-(1-methylpyridin-4(1H)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 22832079
2,5-Cyclohexadien-1-one, 4,4'-(azodimethylidyne)bis[2,6-di-tert-butyl-
CID 635041
o-tert-Butylstilbazolium betaine
CID 22832080
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-(1,3,5-trimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101554151
2,6-Ditert-butyl-4-[1-methyl-3,5-di(propan-2-yl)-4-pyridinylidene]cyclohexa-2,5-dien-1-one
CID 101554153
4-(Dimethyl-amino)methylene-3,5-di-t-butylcyclohexa-2,5-di-enone
CID 129765356
4-(Diethylamino)methylene-3,5-di-t-butyl-cyclohexa-2,5-dienone
CID 129765500
2,6-Ditert-butyl-4-[[hydroxy(propan-2-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 9857225

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one (CID 102322525) is 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one is CCC1=CN(C)C=C(CC)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is KCSKXNHEWCYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-10-16-14-25(9)15-17(11-2)21(16)18-12-19(23(3,4)5)22(26)20(13-18)24(6,7)8/h12-15H,10-11H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 353.55 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).