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

C23H31NO — CID 58611339

IUPAC2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=CN1C
InChIInChI=1S/C23H31NO/c1-16-13-17(11-12-24(16)8)9-10-18-14-19(22(2,3)4)21(25)20(15-18)23(5,6)7/h9-15H,1-8H3
InChIKeyFUFYTCPPYTZMID-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.73
Rot. Bonds1

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

2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58611339) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID58611339
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=CN1C
InChIInChI=1S/C23H31NO/c1-16-13-17(11-12-24(16)8)9-10-18-14-19(22(2,3)4)21(25)20(15-18)23(5,6)7/h9-15H,1-8H3
InChIKeyFUFYTCPPYTZMID-UHFFFAOYSA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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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
2-(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(diethylamino)acetonitrile
CID 12613130
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
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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 58611339) is 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is CC1=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=CN1C.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is FUFYTCPPYTZMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-16-13-17(11-12-24(16)8)9-10-18-14-19(22(2,3)4)21(25)20(15-18)23(5,6)7/h9-15H,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 337.51 g/mol, XLogP of 5.73, 1 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-[2-(1,2-dimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58611339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).