2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride

C27H23ClNP — CID 88504587

IUPAC2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride
SMILESN#Cc1ccc(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H23NP.ClH/c28-22-24-18-16-23(17-19-24)20-21-29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyUCQAGBHPBYMRSM-UHFFFAOYSA-M
MW427.92 g/mol
LogP2.10
Rot. Bonds6

About 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride

2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride (PubChem CID 88504587) has the molecular formula C27H23ClNP and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride
PubChem CID88504587
Molecular FormulaC27H23ClNP
Molecular Weight427.92 g/mol
Exact Mass427.13
IUPAC Name2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride
SMILESN#Cc1ccc(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C27H23NP.ClH/c28-22-24-18-16-23(17-19-24)20-21-29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyUCQAGBHPBYMRSM-UHFFFAOYSA-M
XLogP2.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(2-phenylethyl)phosphanium chloride
CID 88746248
4-(8-phenyloctyl)benzonitrile
CID 21257462
[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride
CID 88504596
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
triphenyl-[2-[3-(5-phenylpentyl)phenyl]ethyl]phosphanium
CID 19755680
4-(3-cyanopropyl)benzonitrile
CID 83927462
triphenyl(11-phenylundecyl)phosphanium
CID 23583359
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-(3-hydroxybutyl)benzonitrile
CID 115110861
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride?
The IUPAC name of 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride (CID 88504587) is 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride.
What is the SMILES notation for 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride?
The canonical SMILES for 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride is N#Cc1ccc(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride?
The InChIKey is UCQAGBHPBYMRSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23NP.ClH/c28-22-24-18-16-23(17-19-24)20-21-29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19H,20-21H2;1H/q+1;/p-1.
What are the key properties of 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride?
2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride has a molecular weight of 427.92 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride is sourced from PubChem (CID 88504587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).