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

C22H25F3N2O — CID 13007856

IUPAC2,6-ditert-butyl-4-[[[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)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H25F3N2O/c1-20(2,3)17-11-14(12-18(19(17)28)21(4,5)6)13-26-27-16-9-7-15(8-10-16)22(23,24)25/h7-13H,1-6H3/b27-26+
InChIKeyYVSMVTXKIHCPEM-CYYJNZCTSA-N
MW390.45 g/mol
LogP7.20
Rot. Bonds2

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

2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 13007856) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID13007856
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name2,6-ditert-butyl-4-[[[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)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H25F3N2O/c1-20(2,3)17-11-14(12-18(19(17)28)21(4,5)6)13-26-27-16-9-7-15(8-10-16)22(23,24)25/h7-13H,1-6H3/b27-26+
InChIKeyYVSMVTXKIHCPEM-CYYJNZCTSA-N
XLogP7.20
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 57.20
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-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 13007856) is 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[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)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YVSMVTXKIHCPEM-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-20(2,3)17-11-14(12-18(19(17)28)21(4,5)6)13-26-27-16-9-7-15(8-10-16)22(23,24)25/h7-13H,1-6H3/b27-26+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 390.45 g/mol, XLogP of 7.20, 2 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-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13007856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).