2,4,6-triphenyl-1,3,5,2,4,6-triazatriborinane

• ChemBase ID: 148121
• Molecular Formular: C18H18B3N3
• Molecular Mass: 308.78862
• Monoisotopic Mass: 309.17798879
• SMILES: B1(NB(NB(N1)c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: N1B(NB(NB1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18B3N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15,22-24H
• InChIKey: QYWXVASQMOFUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triphenyl-1,3,5,2,4,6-triazatriborinane
• IUPAC Traditional name: 2,4,6-triphenyl-1,3,5,2,4,6-triazatriborinane
• Synonyms: 2,4,6-Triphenylborazine; 2,4,6-三苯基环硼氮六烷

Database IDs

• CAS Number: 976-28-3
• MDL Number: MFCD01321236
• PubChem SID: 162242298; 24869442
• PubChem CID: 628133

CALCULATED PROPERTIES

• Acid pKa: 9.8921385
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 4.6685834
• LogD (pH = 7.4): 4.667293
• Log P: 4.6686
• Molar Refractivity: 118.1676 cm^3
• Polarizability: 40.494305 Å^3
• Polar Surface Area: 47.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C18H18B3N3

DETAILS

Sigma Aldrich - 458260

Packaging
5 g in glass bottle