triphenyl(2-phenylethynyl)plumbane

• ChemBase ID: 146806
• Molecular Formular: C26H20Pb
• Molecular Mass: 539.637
• Monoisotopic Mass: 540.13315264
• SMILES: c1ccc(cc1)C#C[Pb](c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C#C[Pb](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C8H5.3C6H5.Pb/c1-2-8-6-4-3-5-7-8;3*1-2-4-6-5-3-1;/h3-7H;3*1-5H
• InChIKey: MGCZPODMNMQFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(2-phenylethynyl)plumbane
• IUPAC Traditional name: triphenyl(2-phenylethynyl)plumbane
• Synonyms: Triphenyl(phenylethynyl)lead(IV); 三苯(苯乙炔基)铅(IV)

Database IDs

• CAS Number: 5072-98-0
• MDL Number: MFCD00092607
• PubChem SID: 162240998; 24877716
• PubChem CID: 4124243

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8534
• LogD (pH = 7.4): 6.8534
• Log P: 6.8534
• Molar Refractivity: 106.0702 cm^3
• Polarizability: 49.10575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.)
• Flash Point: 115 °C; 230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 61-20/22-33-50/53-62
• Safety Statements: 53.1-45-60-61
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: (C6H5)3PbC≡CC6H5

DETAILS

Sigma Aldrich - 529885

Packaging
5 g in glass bottle