1-(4-oxidophenyl)-2,4,6-triphenyl-1λ5-pyridin-1-ylium hydrate

• ChemBase ID: 158569
• Molecular Formular: C29H23NO2
• Molecular Mass: 417.49842
• Monoisotopic Mass: 417.17287898
• SMILES: c1ccc(cc1)c1cc([n+](c(c1)c1ccccc1)c1ccc(cc1)[O-])c1ccccc1.O
• Canonical SMILES: [O-]c1ccc(cc1)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.O
• InChI: InChI=1S/C29H21NO.H2O/c31-27-18-16-26(17-19-27)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24;/h1-21H;1H2
• InChIKey: HQSBVGMHCCDFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxidophenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium hydrate
• IUPAC Traditional name: 1-(4-oxidophenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium hydrate
• Synonyms: ET(1); 1-(4-Hydroxyphenyl)-2,4,6-triphenylpyridinium hydroxide inner salt hydrate

Database IDs

• CAS Number: 123334-01-0
• MDL Number: MFCD00167213
• PubChem SID: 162252705; 24860058
• PubChem CID: 16212101

CALCULATED PROPERTIES

• Acid pKa: 7.776005
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6006026
• LogD (pH = 7.4): 6.025464
• Log P: 4.3300166
• Molar Refractivity: 147.8482 cm^3
• Polarizability: 53.63354 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C29H21NO · xH2O

DETAILS

Sigma Aldrich - 334138

Packaging
500 mg in glass bottle