2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C21H21F5N2O — CID 15538961

IUPAC2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H21F5N2O/c1-20(2,3)11-7-10(8-12(19(11)29)21(4,5)6)9-27-28-18-16(25)14(23)13(22)15(24)17(18)26/h7-9H,1-6H3/b28-27+
InChIKeyOAKLIAQCNGUUGX-BYYHNAKLSA-N
MW412.40 g/mol
LogP6.88
Rot. Bonds2

About 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 15538961) has the molecular formula C21H21F5N2O and a molecular weight of 412.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID15538961
Molecular FormulaC21H21F5N2O
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H21F5N2O/c1-20(2,3)11-7-10(8-12(19(11)29)21(4,5)6)9-27-28-18-16(25)14(23)13(22)15(24)17(18)26/h7-9H,1-6H3/b28-27+
InChIKeyOAKLIAQCNGUUGX-BYYHNAKLSA-N
XLogP6.88
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.88
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 15538961) is 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is OAKLIAQCNGUUGX-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H21F5N2O/c1-20(2,3)11-7-10(8-12(19(11)29)21(4,5)6)9-27-28-18-16(25)14(23)13(22)15(24)17(18)26/h7-9H,1-6H3/b28-27+.
What are the key properties of 2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 412.40 g/mol, XLogP of 6.88, 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-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).