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

C28H41NO — CID 58611344

IUPAC2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1C
InChIInChI=1S/C28H41NO/c1-9-10-11-12-16-29-17-15-22(18-21(29)2)13-14-23-19-24(27(3,4)5)26(30)25(20-23)28(6,7)8/h13-15,17-20H,9-12,16H2,1-8H3
InChIKeyTXWHLUMPCLCGGR-UHFFFAOYSA-N
MW407.64 g/mol
LogP7.68
Rot. Bonds6

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

2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58611344) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID58611344
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1C
InChIInChI=1S/C28H41NO/c1-9-10-11-12-16-29-17-15-22(18-21(29)2)13-14-23-19-24(27(3,4)5)26(30)25(20-23)28(6,7)8/h13-15,17-20H,9-12,16H2,1-8H3
InChIKeyTXWHLUMPCLCGGR-UHFFFAOYSA-N
XLogP7.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 58611344) is 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is CCCCCCN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1C.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is TXWHLUMPCLCGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO/c1-9-10-11-12-16-29-17-15-22(18-21(29)2)13-14-23-19-24(27(3,4)5)26(30)25(20-23)28(6,7)8/h13-15,17-20H,9-12,16H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[2-(1-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 407.64 g/mol, XLogP of 7.68, 6 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-hexyl-2-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58611344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).