4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)-1H-pyrazole

• ChemBase ID: 68163
• Molecular Formular: C28H29BN2O2
• Molecular Mass: 436.35306
• Monoisotopic Mass: 436.23220858
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29BN2O2/c1-26(2)27(3,4)33-29(32-26)25-20-30-31(21-25)28(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3
• InChIKey: NJVKYFHOQLLDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triphenylmethyl)pyrazole
• Synonyms: 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1-trityl-1H-pyrazole

Database IDs

• CAS Number: 863238-73-7
• MDL Number: MFCD10698507
• PubChem SID: 162033895
• PubChem CID: 45789683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3103795
• LogD (pH = 7.4): 7.3103995
• Log P: 7.3104
• Molar Refractivity: 139.6667 cm^3
• Polarizability: 51.39985 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%