1-(3,5-dichloro-4-oxidophenyl)-2,4,6-triphenyl-1λ5-pyridin-1-ylium

• ChemBase ID: 158510
• Molecular Formular: C29H19Cl2NO
• Molecular Mass: 468.37326
• Monoisotopic Mass: 467.08436959
• SMILES: c1ccc(cc1)c1cc([n+](c(c1)c1ccccc1)c1cc(c(c(c1)Cl)[O-])Cl)c1ccccc1
• Canonical SMILES: [O-]c1c(Cl)cc(cc1Cl)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H19Cl2NO/c30-25-18-24(19-26(31)29(25)33)32-27(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-28(32)22-14-8-3-9-15-22/h1-19H
• InChIKey: UTXYWXPNUCOENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-oxidophenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium
• IUPAC Traditional name: 1-(3,5-dichloro-4-oxidophenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium
• Synonyms: 2,6-Dichloro-4-(2,4,6-triphenyl-1-pyridinio)phenolate; 2,6-二氯-4-(2,4,6-三苯基-1-吡啶嗡)酚盐

Database IDs

• CAS Number: 121792-58-3
• MDL Number: MFCD00239417
• Beilstein Number: 8724879
• PubChem SID: 24862555; 162252646
• PubChem CID: 4112086

CALCULATED PROPERTIES

• Acid pKa: 4.5331774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8349557
• LogD (pH = 7.4): 7.8786707
• Log P: 5.538106
• Molar Refractivity: 157.4578 cm^3
• Polarizability: 57.0666 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (NT)
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C29H19Cl2NO

DETAILS

Sigma Aldrich - 36567

Other Notes
Solvatochromic dye for the determination of: the polarity of solvents, CMC, and trace amounts of H2O in organic solvents1,2