(3-cyano-4-methylphenyl)methyl-triphenylphosphanium

C27H23NP+ — CID 88504589

IUPAC(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
SMILESCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C27H23NP/c1-22-17-18-23(19-24(22)20-28)21-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19H,21H2,1H3/q+1
InChIKeyVXAZHOMCANWQHL-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.36
Rot. Bonds5

About (3-cyano-4-methylphenyl)methyl-triphenylphosphanium

(3-cyano-4-methylphenyl)methyl-triphenylphosphanium (PubChem CID 88504589) has the molecular formula C27H23NP+ and a molecular weight of 392.46 g/mol. Its IUPAC name is (3-cyano-4-methylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
PubChem CID88504589
Molecular FormulaC27H23NP+
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name(3-cyano-4-methylphenyl)methyl-triphenylphosphanium
SMILESCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C27H23NP/c1-22-17-18-23(19-24(22)20-28)21-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19H,21H2,1H3/q+1
InChIKeyVXAZHOMCANWQHL-UHFFFAOYSA-N
XLogP5.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-cyano-4-methylphenyl)methyl-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-methylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (3-cyano-4-methylphenyl)methyl-triphenylphosphanium (CID 88504589) is (3-cyano-4-methylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-cyano-4-methylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (3-cyano-4-methylphenyl)methyl-triphenylphosphanium is Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C#N.
What is the InChIKey of (3-cyano-4-methylphenyl)methyl-triphenylphosphanium?
The InChIKey is VXAZHOMCANWQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NP/c1-22-17-18-23(19-24(22)20-28)21-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19H,21H2,1H3/q+1.
What are the key properties of (3-cyano-4-methylphenyl)methyl-triphenylphosphanium?
(3-cyano-4-methylphenyl)methyl-triphenylphosphanium has a molecular weight of 392.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 88504589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).