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

C28H30F2N2O — CID 20734281

IUPAC2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(/N=N/c2ccc(F)cc2F)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C28H30F2N2O/c1-17-8-10-18(11-9-17)25(32-31-24-13-12-20(29)16-23(24)30)19-14-21(27(2,3)4)26(33)22(15-19)28(5,6)7/h8-16H,1-7H3/b32-31+
InChIKeyNYPIUXZZTUSKLY-QNEJGDQOSA-N
MW448.56 g/mol
LogP8.30
Rot. Bonds3

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

2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734281) has the molecular formula C28H30F2N2O and a molecular weight of 448.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734281
Molecular FormulaC28H30F2N2O
Molecular Weight448.56 g/mol
Exact Mass448.23
IUPAC Name2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(/N=N/c2ccc(F)cc2F)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1
InChIInChI=1S/C28H30F2N2O/c1-17-8-10-18(11-9-17)25(32-31-24-13-12-20(29)16-23(24)30)19-14-21(27(2,3)4)26(33)22(15-19)28(5,6)7/h8-16H,1-7H3/b32-31+
InChIKeyNYPIUXZZTUSKLY-QNEJGDQOSA-N
XLogP8.30
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 58.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 20734281) is 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(C(/N=N/c2ccc(F)cc2F)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is NYPIUXZZTUSKLY-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H30F2N2O/c1-17-8-10-18(11-9-17)25(32-31-24-13-12-20(29)16-23(24)30)19-14-21(27(2,3)4)26(33)22(15-19)28(5,6)7/h8-16H,1-7H3/b32-31+.
What are the key properties of 2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(2,4-difluorophenyl)diazenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 448.56 g/mol, XLogP of 8.30, 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]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).