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

C18H15F5N2O — CID 59945010

IUPAC2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H15F5N2O/c1-8-5-9(6-10(17(8)26)18(2,3)4)7-24-25-16-14(22)12(20)11(19)13(21)15(16)23/h5-7H,1-4H3/b9-7?,25-24+
InChIKeySJQPVSSCFKNTLH-BZAFDOIHSA-N
MW370.32 g/mol
LogP5.85
Rot. Bonds2

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

2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59945010) has the molecular formula C18H15F5N2O and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59945010
Molecular FormulaC18H15F5N2O
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H15F5N2O/c1-8-5-9(6-10(17(8)26)18(2,3)4)7-24-25-16-14(22)12(20)11(19)13(21)15(16)23/h5-7H,1-4H3/b9-7?,25-24+
InChIKeySJQPVSSCFKNTLH-BZAFDOIHSA-N
XLogP5.85
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 55.85
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-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 59945010) is 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC1=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-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is SJQPVSSCFKNTLH-BZAFDOIHSA-N. The full InChI is InChI=1S/C18H15F5N2O/c1-8-5-9(6-10(17(8)26)18(2,3)4)7-24-25-16-14(22)12(20)11(19)13(21)15(16)23/h5-7H,1-4H3/b9-7?,25-24+.
What are the key properties of 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 370.32 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59945010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).