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

C28H29F3N2O — CID 20734335

IUPAC2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(C(F)(F)F)cc2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C28H29F3N2O/c1-26(2,3)22-16-19(17-23(25(22)34)27(4,5)6)24(18-10-8-7-9-11-18)33-32-21-14-12-20(13-15-21)28(29,30)31/h7-17H,1-6H3/b33-32+
InChIKeyYFQAMBHTYOSESL-ULIFNZDWSA-N
MW466.55 g/mol
LogP8.73
Rot. Bonds3

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

2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734335) has the molecular formula C28H29F3N2O and a molecular weight of 466.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734335
Molecular FormulaC28H29F3N2O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2ccc(C(F)(F)F)cc2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C28H29F3N2O/c1-26(2,3)22-16-19(17-23(25(22)34)27(4,5)6)24(18-10-8-7-9-11-18)33-32-21-14-12-20(13-15-21)28(29,30)31/h7-17H,1-6H3/b33-32+
InChIKeyYFQAMBHTYOSESL-ULIFNZDWSA-N
XLogP8.73
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 58.73
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-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20734335) is 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2ccc(C(F)(F)F)cc2)c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YFQAMBHTYOSESL-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H29F3N2O/c1-26(2,3)22-16-19(17-23(25(22)34)27(4,5)6)24(18-10-8-7-9-11-18)33-32-21-14-12-20(13-15-21)28(29,30)31/h7-17H,1-6H3/b33-32+.
What are the key properties of 2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 466.55 g/mol, XLogP of 8.73, 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-[phenyl-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).