(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one

C22H24N2O — CID 2059132

IUPAC(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIInChI=1S/C22H24N2O/c1-22(2,3)18-12-16(14-19-8-4-6-10-23-19)21(25)17(13-18)15-20-9-5-7-11-24-20/h4-11,14-15,18H,12-13H2,1-3H3/b16-14-,17-15+
InChIKeyLSJAFGPDIQTRTL-QUDUTFMFSA-N
MW332.45 g/mol
LogP4.97
Rot. Bonds2

About (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one

(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one (PubChem CID 2059132) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
PubChem CID2059132
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIInChI=1S/C22H24N2O/c1-22(2,3)18-12-16(14-19-8-4-6-10-23-19)21(25)17(13-18)15-20-9-5-7-11-24-20/h4-11,14-15,18H,12-13H2,1-3H3/b16-14-,17-15+
InChIKeyLSJAFGPDIQTRTL-QUDUTFMFSA-N
XLogP4.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one (CID 2059132) is (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one is CC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1.
What is the InChIKey of (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is LSJAFGPDIQTRTL-QUDUTFMFSA-N. The full InChI is InChI=1S/C22H24N2O/c1-22(2,3)18-12-16(14-19-8-4-6-10-23-19)21(25)17(13-18)15-20-9-5-7-11-24-20/h4-11,14-15,18H,12-13H2,1-3H3/b16-14-,17-15+.
What are the key properties of (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one?
(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 2059132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).