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

C20H27NO — CID 101010475

IUPAC2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C20H27NO/c1-19(2,3)16-12-15(14-8-10-21(7)11-9-14)13-17(18(16)22)20(4,5)6/h8-13H,1-7H3
InChIKeyYTRPJYCYCKSXIJ-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.78
Rot. Bonds

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

2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one (PubChem CID 101010475) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
PubChem CID101010475
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C20H27NO/c1-19(2,3)16-12-15(14-8-10-21(7)11-9-14)13-17(18(16)22)20(4,5)6/h8-13H,1-7H3
InChIKeyYTRPJYCYCKSXIJ-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5706948
2,6-Ditert-butyl-4-[2-[1-(2-hydroxyethyl)-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 353702
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)methylimino]cyclohexa-2,5-dien-1-one
CID 10502473
o-tert-Butylstilbazolium betaine
CID 22832080
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
2,6-Ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 102322525
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
3-[2-(Dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 2764803

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one (CID 101010475) is 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one is CN1C=CC(=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)cyclohexa-2,5-dien-1-one?
The InChIKey is YTRPJYCYCKSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-19(2,3)16-12-15(14-8-10-21(7)11-9-14)13-17(18(16)22)20(4,5)6/h8-13H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.78, 0 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-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101010475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).