tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium

C28H25NP+ — CID 71418149

IUPACtris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium
SMILESCc1ccc([P+](C#Cc2ccncc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25NP/c1-22-4-10-26(11-5-22)30(27-12-6-23(2)7-13-27,28-14-8-24(3)9-15-28)21-18-25-16-19-29-20-17-25/h4-17,19-20H,1-3H3/q+1
InChIKeyRVRWHRYWLAFJMS-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.31
Rot. Bonds3

About tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium

tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium (PubChem CID 71418149) has the molecular formula C28H25NP+ and a molecular weight of 406.49 g/mol. Its IUPAC name is tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium.

Molecular Properties

Compound Nametris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium
PubChem CID71418149
Molecular FormulaC28H25NP+
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Nametris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium
SMILESCc1ccc([P+](C#Cc2ccncc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25NP/c1-22-4-10-26(11-5-22)30(27-12-6-23(2)7-13-27,28-14-8-24(3)9-15-28)21-18-25-16-19-29-20-17-25/h4-17,19-20H,1-3H3/q+1
InChIKeyRVRWHRYWLAFJMS-UHFFFAOYSA-N
XLogP5.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.31
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 tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium?
The IUPAC name of tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium (CID 71418149) is tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium.
What is the SMILES notation for tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium?
The canonical SMILES for tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium is Cc1ccc([P+](C#Cc2ccncc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium?
The InChIKey is RVRWHRYWLAFJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NP/c1-22-4-10-26(11-5-22)30(27-12-6-23(2)7-13-27,28-14-8-24(3)9-15-28)21-18-25-16-19-29-20-17-25/h4-17,19-20H,1-3H3/q+1.
What are the key properties of tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium?
tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium has a molecular weight of 406.49 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-(2-pyridin-4-ylethynyl)phosphanium is sourced from PubChem (CID 71418149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).