Triphenyl(phenylethynyl)phosphonium

C26H20P+ — CID 3492871

IUPACtriphenyl(2-phenylethynyl)phosphanium
SMILESC1=CC=C(C=C1)C#C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1
InChIKeyASHQSKHFJGRKOP-UHFFFAOYSA-N
MW363.40 g/mol
LogP6.80
Rot. Bonds5

About Triphenyl(phenylethynyl)phosphonium

Triphenyl(phenylethynyl)phosphonium (PubChem CID 3492871) has the molecular formula C26H20P+ and a molecular weight of 363.40 g/mol. Its IUPAC name is triphenyl(2-phenylethynyl)phosphanium.

Molecular Properties

Compound NameTriphenyl(phenylethynyl)phosphonium
PubChem CID3492871
Molecular FormulaC26H20P+
Molecular Weight363.40 g/mol
Exact Mass363.13
IUPAC Nametriphenyl(2-phenylethynyl)phosphanium
SMILESC1=CC=C(C=C1)C#C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1
InChIKeyASHQSKHFJGRKOP-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity453

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 56.80
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 Triphenyl(phenylethynyl)phosphonium?
The IUPAC name of Triphenyl(phenylethynyl)phosphonium (CID 3492871) is triphenyl(2-phenylethynyl)phosphanium.
What is the SMILES notation for Triphenyl(phenylethynyl)phosphonium?
The canonical SMILES for Triphenyl(phenylethynyl)phosphonium is C1=CC=C(C=C1)C#C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.
What is the InChIKey of Triphenyl(phenylethynyl)phosphonium?
The InChIKey is ASHQSKHFJGRKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1.
What are the key properties of Triphenyl(phenylethynyl)phosphonium?
Triphenyl(phenylethynyl)phosphonium has a molecular weight of 363.40 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Triphenyl(phenylethynyl)phosphonium is sourced from PubChem (CID 3492871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).