2-[Ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphaniumyl]ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide | 1353897-02-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[Ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphaniumyl]ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
• CAS: 1353897-02-5
• 化学式: C₄₉H₄₉BF₁₅P
• 分子量: 964.689
• InChiKey: OVYHYEIGFQKRFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.22
• 重原子数：
  66
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  乙烯 、 三(五氟苯基)硼烷 、 2-二-叔丁膦基-2',4',6'-三异丙基联苯 以 正戊烷 为溶剂， 20.0 ℃ 、200.0 kPa 条件下， 反应 48.17h， 以80%的产率得到2-[Ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphaniumyl]ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
  参考文献：
  名称：

  Reactions of Modified Intermolecular Frustrated P/B Lewis Pairs with Dihydrogen, Ethene, and Carbon Dioxide

  摘要：

  In this contribution, we discuss the reactivity of different phosphanes (XPhos (1a), (t)BuXPhos (1b), and Mes(2)PEt (1c)) and tris(pentafluorophenyl)borane (and in one case, EtB(C6F5)(2)) against small molecules. 1a/B(C6F5)(3), 1b/B(C6F5)(3), and 1c/B(C6F5)(3) split dihydrogen heterolytically to yield the phosphonium borate salts 2a, 2b, and 2c, respectively. Control experiments with D-2 gave the respective deuterated phosphonium borates 2a-D-2, 2b-D-2, and 2c-D-2. The FLP systems 1b/B(C6F5)(3) and 1c/B(C6F5)(3) underwent 1,2-addition reactions with ethene, resulting in the generation of the ethylene-bridged phosphonium borates 3b and 3c. As well, the Lewis pair EtB(C6F5)(2) and Mes(2)PEt reacted with ethene to yield the corresponding 1,2-addition product 3d. At low temperature, the FLP systems 1a/B(C6F5)(3) and 1c/B(C6F5)(3) coordinated carbon dioxide (4a, 4c). The new compounds 2a, 2b, 3b, 3c, 3d, 4a, and 4c were characterized by X-ray crystal structure analyses.

  DOI：

  10.1021/om201076f