(3-chloropyrazin-2-yl)methyl-triphenylphosphanium

C23H19ClN2P+ — CID 122585891

IUPAC(3-chloropyrazin-2-yl)methyl-triphenylphosphanium
SMILESClc1nccnc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19ClN2P/c24-23-22(25-16-17-26-23)18-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/q+1
InChIKeyTWKNFGBFDFSDDX-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.62
Rot. Bonds5

About (3-chloropyrazin-2-yl)methyl-triphenylphosphanium

(3-chloropyrazin-2-yl)methyl-triphenylphosphanium (PubChem CID 122585891) has the molecular formula C23H19ClN2P+ and a molecular weight of 389.85 g/mol. Its IUPAC name is (3-chloropyrazin-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-chloropyrazin-2-yl)methyl-triphenylphosphanium
PubChem CID122585891
Molecular FormulaC23H19ClN2P+
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name(3-chloropyrazin-2-yl)methyl-triphenylphosphanium
SMILESClc1nccnc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19ClN2P/c24-23-22(25-16-17-26-23)18-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/q+1
InChIKeyTWKNFGBFDFSDDX-UHFFFAOYSA-N
XLogP4.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloropyrazin-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (3-chloropyrazin-2-yl)methyl-triphenylphosphanium (CID 122585891) is (3-chloropyrazin-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-chloropyrazin-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (3-chloropyrazin-2-yl)methyl-triphenylphosphanium is Clc1nccnc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-chloropyrazin-2-yl)methyl-triphenylphosphanium?
The InChIKey is TWKNFGBFDFSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2P/c24-23-22(25-16-17-26-23)18-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17H,18H2/q+1.
What are the key properties of (3-chloropyrazin-2-yl)methyl-triphenylphosphanium?
(3-chloropyrazin-2-yl)methyl-triphenylphosphanium has a molecular weight of 389.85 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrazin-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 122585891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).