[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene

C21H15F2N3 — CID 135130274

IUPAC[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene
SMILESCc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(C)cc3F)cc2)nc1
InChIInChI=1S/C21H15F2N3/c1-14-3-10-21(24-13-14)26-25-17-7-4-16(5-8-17)6-9-18-19(22)11-15(2)12-20(18)23/h3-5,7-8,10-13H,1-2H3/b26-25+
InChIKeyXKWVKKTYUGPZNE-OCEACIFDSA-N
MW347.37 g/mol
LogP5.79
Rot. Bonds2

About [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene

[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene (PubChem CID 135130274) has the molecular formula C21H15F2N3 and a molecular weight of 347.37 g/mol. Its IUPAC name is [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene.

Molecular Properties

Compound Name[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene
PubChem CID135130274
Molecular FormulaC21H15F2N3
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene
SMILESCc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(C)cc3F)cc2)nc1
InChIInChI=1S/C21H15F2N3/c1-14-3-10-21(24-13-14)26-25-17-7-4-16(5-8-17)6-9-18-19(22)11-15(2)12-20(18)23/h3-5,7-8,10-13H,1-2H3/b26-25+
InChIKeyXKWVKKTYUGPZNE-OCEACIFDSA-N
XLogP5.79
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.79
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene?
The IUPAC name of [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene (CID 135130274) is [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene.
What is the SMILES notation for [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene?
The canonical SMILES for [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene is Cc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(C)cc3F)cc2)nc1.
What is the InChIKey of [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene?
The InChIKey is XKWVKKTYUGPZNE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H15F2N3/c1-14-3-10-21(24-13-14)26-25-17-7-4-16(5-8-17)6-9-18-19(22)11-15(2)12-20(18)23/h3-5,7-8,10-13H,1-2H3/b26-25+.
What are the key properties of [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene?
[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene has a molecular weight of 347.37 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]-(5-methyl-2-pyridinyl)diazene is sourced from PubChem (CID 135130274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).