triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide

C24H18BrPS — CID 166771661

IUPACtriphenyl(2-thiophen-3-ylethynyl)phosphanium bromide
SMILESC(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccsc1.[Br-]
InChIInChI=1S/C24H18PS.BrH/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23,24-14-8-3-9-15-24)18-16-21-17-19-26-20-21;/h1-15,17,19-20H;1H/q+1;/p-1
InChIKeyKTIFNWKIJDUHQL-UHFFFAOYSA-M
MW449.35 g/mol
LogP2.06
Rot. Bonds3

About triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide

triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide (PubChem CID 166771661) has the molecular formula C24H18BrPS and a molecular weight of 449.35 g/mol. Its IUPAC name is triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide.

Molecular Properties

Compound Nametriphenyl(2-thiophen-3-ylethynyl)phosphanium bromide
PubChem CID166771661
Molecular FormulaC24H18BrPS
Molecular Weight449.35 g/mol
Exact Mass448.01
IUPAC Nametriphenyl(2-thiophen-3-ylethynyl)phosphanium bromide
SMILESC(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccsc1.[Br-]
InChIInChI=1S/C24H18PS.BrH/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23,24-14-8-3-9-15-24)18-16-21-17-19-26-20-21;/h1-15,17,19-20H;1H/q+1;/p-1
InChIKeyKTIFNWKIJDUHQL-UHFFFAOYSA-M
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.06
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 triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide?
The IUPAC name of triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide (CID 166771661) is triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide.
What is the SMILES notation for triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide?
The canonical SMILES for triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide is C(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccsc1.[Br-].
What is the InChIKey of triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide?
The InChIKey is KTIFNWKIJDUHQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18PS.BrH/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23,24-14-8-3-9-15-24)18-16-21-17-19-26-20-21;/h1-15,17,19-20H;1H/q+1;/p-1.
What are the key properties of triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide?
triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide has a molecular weight of 449.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl(2-thiophen-3-ylethynyl)phosphanium bromide is sourced from PubChem (CID 166771661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).