2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride

C26H19ClFP — CID 57419816

IUPAC2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride
SMILESFc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H19FP.ClH/c27-23-18-16-22(17-19-23)20-21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H;1H/q+1;/p-1
InChIKeyOKUNIRRVNPQNKQ-UHFFFAOYSA-M
MW416.86 g/mol
LogP2.13
Rot. Bonds3

About 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride

2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride (PubChem CID 57419816) has the molecular formula C26H19ClFP and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride
PubChem CID57419816
Molecular FormulaC26H19ClFP
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride
SMILESFc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C26H19FP.ClH/c27-23-18-16-22(17-19-23)20-21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H;1H/q+1;/p-1
InChIKeyOKUNIRRVNPQNKQ-UHFFFAOYSA-M
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride?
The IUPAC name of 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride (CID 57419816) is 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride.
What is the SMILES notation for 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride?
The canonical SMILES for 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride is Fc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride?
The InChIKey is OKUNIRRVNPQNKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19FP.ClH/c27-23-18-16-22(17-19-23)20-21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H;1H/q+1;/p-1.
What are the key properties of 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride?
2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride has a molecular weight of 416.86 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride is sourced from PubChem (CID 57419816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).