2,2-difluoro-8-(4-isothiocyanatophenyl)-4,6,10,12-tetramethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase编号: 162671
• 分子式: C20H18BF2N3S
• 平均质量: 381.2498264
• 单一同位素质量: 381.12825543
• SMILES: c12c(cc(n1[B-]([N+]1=C(C=C(C1=C2c1ccc(cc1)N=C=S)C)C)(F)F)C)C
• Canonical SMILES: S=C=Nc1ccc(cc1)C1=C2C(=CC(=[N+]2[B-](n2c1c(C)cc2C)(F)F)C)C
• InChI: InChI=1S/C20H18BF2N3S/c1-12-9-14(3)25-19(12)18(16-5-7-17(8-6-16)24-11-27)20-13(2)10-15(4)26(20)21(25,22)23/h5-10H,1-4H3
• InChIKey: DXAAJJOOBZTXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-8-(4-isothiocyanatophenyl)-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC传统名: 2,2-difluoro-8-(4-isothiocyanatophenyl)-4,6,10,12-tetramethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• 别名: 4,4-Difluro-8-(4-isothiocyanatophenyl)-1,3,5,7-tetramethyl-2,6-diethyl-4-bora-3a,4a-diaza-5-indacene; Bodipy Isothiocyanate

登记号

• CAS号: 1349031-04-4
• PubChem SID: 162256806
• PubChem CID: 45038425

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.5360247
• LogD (pH = 7.4): 0.5360258
• Log P: 0.5360258
• 摩尔折射率: 122.8667 cm^3
• 极化性: 40.577206 Å^3
• 极化表面积: 20.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Orange Solid
• 熔点: 208-210°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B674840

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.