2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one

C27H28F2N2O — CID 20734280

IUPAC2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(F)cc2F)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C27H28F2N2O/c1-26(2,3)20-14-18(15-21(25(20)32)27(4,5)6)24(17-10-8-7-9-11-17)31-30-23-13-12-19(28)16-22(23)29/h7-16H,1-6H3/b31-30+
InChIKeySHZIVEVYRNNVOT-NVQSTNCTSA-N
MW434.53 g/mol
LogP7.99
Rot. Bonds3

About 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734280) has the molecular formula C27H28F2N2O and a molecular weight of 434.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734280
Molecular FormulaC27H28F2N2O
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(F)cc2F)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C27H28F2N2O/c1-26(2,3)20-14-18(15-21(25(20)32)27(4,5)6)24(17-10-8-7-9-11-17)31-30-23-13-12-19(28)16-22(23)29/h7-16H,1-6H3/b31-30+
InChIKeySHZIVEVYRNNVOT-NVQSTNCTSA-N
XLogP7.99
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (CID 20734280) is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2ccc(F)cc2F)c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is SHZIVEVYRNNVOT-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H28F2N2O/c1-26(2,3)20-14-18(15-21(25(20)32)27(4,5)6)24(17-10-8-7-9-11-17)31-30-23-13-12-19(28)16-22(23)29/h7-16H,1-6H3/b31-30+.
What are the key properties of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 434.53 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).