2-(4-methoxyphenyl)ethynyl-triphenylphosphanium

C27H22OP+ — CID 23415442

IUPAC2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
SMILESCOc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22OP/c1-28-24-19-17-23(18-20-24)21-22-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,1H3/q+1
InChIKeyUZKDJBCEKHLBFX-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.00
Rot. Bonds4

About 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium

2-(4-methoxyphenyl)ethynyl-triphenylphosphanium (PubChem CID 23415442) has the molecular formula C27H22OP+ and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
PubChem CID23415442
Molecular FormulaC27H22OP+
Molecular Weight393.45 g/mol
Exact Mass393.14
IUPAC Name2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
SMILESCOc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22OP/c1-28-24-19-17-23(18-20-24)21-22-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,1H3/q+1
InChIKeyUZKDJBCEKHLBFX-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxyphenyl)ethynyl-triphenylphosphanium?
The IUPAC name of 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium (CID 23415442) is 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium.
What is the SMILES notation for 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium?
The canonical SMILES for 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium is COc1ccc(C#C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium?
The InChIKey is UZKDJBCEKHLBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22OP/c1-28-24-19-17-23(18-20-24)21-22-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,1H3/q+1.
What are the key properties of 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium?
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium has a molecular weight of 393.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethynyl-triphenylphosphanium is sourced from PubChem (CID 23415442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).