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

C24H33NO — CID 58611395

IUPAC2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-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=C(C)N1C
InChIInChI=1S/C24H33NO/c1-16-12-18(13-17(2)25(16)9)10-11-19-14-20(23(3,4)5)22(26)21(15-19)24(6,7)8/h10-15H,1-9H3
InChIKeyQYYAIVXXVFWVKD-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.12
Rot. Bonds1

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

2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58611395) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID58611395
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-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=C(C)N1C
InChIInChI=1S/C24H33NO/c1-16-12-18(13-17(2)25(16)9)10-11-19-14-20(23(3,4)5)22(26)21(15-19)24(6,7)8/h10-15H,1-9H3
InChIKeyQYYAIVXXVFWVKD-UHFFFAOYSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 58611395) is 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-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=C(C)N1C.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is QYYAIVXXVFWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-16-12-18(13-17(2)25(16)9)10-11-19-14-20(23(3,4)5)22(26)21(15-19)24(6,7)8/h10-15H,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[2-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 351.53 g/mol, XLogP of 6.12, 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-(1,2,6-trimethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58611395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).