[chloro(cyano)methyl]-triphenylphosphanium

C20H16ClNP+ — CID 57051972

IUPAC[chloro(cyano)methyl]-triphenylphosphanium
SMILESN#CC(Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClNP/c21-20(16-22)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H/q+1
InChIKeyGNLMDJWQCFWBQQ-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.07
Rot. Bonds4

About [chloro(cyano)methyl]-triphenylphosphanium

[chloro(cyano)methyl]-triphenylphosphanium (PubChem CID 57051972) has the molecular formula C20H16ClNP+ and a molecular weight of 336.78 g/mol. Its IUPAC name is [chloro(cyano)methyl]-triphenylphosphanium.

Molecular Properties

Compound Name[chloro(cyano)methyl]-triphenylphosphanium
PubChem CID57051972
Molecular FormulaC20H16ClNP+
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name[chloro(cyano)methyl]-triphenylphosphanium
SMILESN#CC(Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClNP/c21-20(16-22)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H/q+1
InChIKeyGNLMDJWQCFWBQQ-UHFFFAOYSA-N
XLogP4.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro(cyano)methyl]-triphenylphosphanium?
The IUPAC name of [chloro(cyano)methyl]-triphenylphosphanium (CID 57051972) is [chloro(cyano)methyl]-triphenylphosphanium.
What is the SMILES notation for [chloro(cyano)methyl]-triphenylphosphanium?
The canonical SMILES for [chloro(cyano)methyl]-triphenylphosphanium is N#CC(Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [chloro(cyano)methyl]-triphenylphosphanium?
The InChIKey is GNLMDJWQCFWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNP/c21-20(16-22)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H/q+1.
What are the key properties of [chloro(cyano)methyl]-triphenylphosphanium?
[chloro(cyano)methyl]-triphenylphosphanium has a molecular weight of 336.78 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(cyano)methyl]-triphenylphosphanium is sourced from PubChem (CID 57051972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).