3-{4-[2-(trimethylsilyl)ethynyl]phenyl}-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

• ChemBase ID: 299963
• Molecular Formular: C21H21BN2Si
• Molecular Mass: 340.30134
• Monoisotopic Mass: 340.15670561
• SMILES: B1(Nc2cccc3c2c(ccc3)N1)c1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: C[Si](C#Cc1ccc(cc1)B1Nc2cccc3c2c(N1)ccc3)(C)C
• InChI: InChI=1S/C21H21BN2Si/c1-25(2,3)15-14-16-10-12-18(13-11-16)22-23-19-8-4-6-17-7-5-9-20(24-22)21(17)19/h4-13,23-24H,1-3H3
• InChIKey: MEPMEHWNLKPBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(trimethylsilyl)ethynyl]phenyl}-2,4-diaza-3-boratricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• IUPAC Traditional name: 3-{4-[2-(trimethylsilyl)ethynyl]phenyl}-2,4-diaza-3-boratricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• Synonyms: 2-[4-(Trimethylsilyl)ethynylphenyl]-1H-naphtho[1,8-de]-1,3,2-diazaborinane; 2-[4-(Trimethylsilyl)ethynylphenyl]-2,3-dihydro-1H-naphtho[1,8-de]-1,3,2-diazaborinine

Database IDs

• MDL Number: MFCD20527137
• PubChem SID: 180685494
• PubChem CID: 71306577

CALCULATED PROPERTIES

• Acid pKa: 14.142397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7794
• LogD (pH = 7.4): 5.7794
• Log P: 5.7794
• Molar Refractivity: 97.0643 cm^3
• Polarizability: 42.129852 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%