[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride

C28H25ClNP — CID 88504596

IUPAC[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride
SMILESN#CCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C28H25NP.ClH/c29-22-10-11-24-18-20-25(21-19-24)23-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28;/h1-9,12-21H,10-11,23H2;1H/q+1;/p-1
InChIKeyIMOFEVPIANVWJR-UHFFFAOYSA-M
MW441.94 g/mol
LogP2.64
Rot. Bonds7

About [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride

[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride (PubChem CID 88504596) has the molecular formula C28H25ClNP and a molecular weight of 441.94 g/mol. Its IUPAC name is [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride
PubChem CID88504596
Molecular FormulaC28H25ClNP
Molecular Weight441.94 g/mol
Exact Mass441.14
IUPAC Name[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride
SMILESN#CCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C28H25NP.ClH/c29-22-10-11-24-18-20-25(21-19-24)23-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28;/h1-9,12-21H,10-11,23H2;1H/q+1;/p-1
InChIKeyIMOFEVPIANVWJR-UHFFFAOYSA-M
XLogP2.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.64
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

bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
2-(4-cyanophenyl)ethyl-triphenylphosphanium chloride
CID 88504587
2-[diphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphaniumyl]ethyl-diphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium
CID 91315511
4-cyanobutyl(triphenyl)phosphanium bromide
CID 11418829
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
phosphanium;cyanomethyl(triphenyl)phosphanium;dichloride
CID 86757849
triphenyl(pyridin-4-ylmethyl)phosphanium;iodide;hydrochloride
CID 86741343
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride?
The IUPAC name of [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride (CID 88504596) is [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride is N#CCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride?
The InChIKey is IMOFEVPIANVWJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25NP.ClH/c29-22-10-11-24-18-20-25(21-19-24)23-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28;/h1-9,12-21H,10-11,23H2;1H/q+1;/p-1.
What are the key properties of [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride?
[4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride has a molecular weight of 441.94 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanoethyl)phenyl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 88504596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).