1-[1-[5-tert-butyl-2,2-dimethyl-3-(4-methylphenyl)azasilol-4-yl]-2-(4-methylphenyl)ethenyl]cyclohexan-1-olate;cyclopenta-1,3-diene;zirconium(4+) | 1251959-14-4

• 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: 1-[1-[5-tert-butyl-2,2-dimethyl-3-(4-methylphenyl)azasilol-4-yl]-2-(4-methylphenyl)ethenyl]cyclohexan-1-olate;cyclopenta-1,3-diene;zirconium(4+)
• CAS: 1251959-14-4
• 化学式: C₄₁H₄₉NOSiZr
• 分子量: 691.156
• InChiKey: URJIGFDKVPIKPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.95
• 重原子数：
  45
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  35.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 环己酮 以 not given 为溶剂， 以72%的产率得到1-[1-[5-tert-butyl-2,2-dimethyl-3-(4-methylphenyl)azasilol-4-yl]-2-(4-methylphenyl)ethenyl]cyclohexan-1-olate;cyclopenta-1,3-diene;zirconium(4+)
  参考文献：
  名称：

  Cleavage and Reorganization of Zr−C/Si−C Bonds Leading to Zr/Si−N Organometallic and Heterocyclic Compounds

  摘要：

  The t-BuCN-stabilized zirconacyclopropene-azasilacyclopentadiene complexes 2 are generated in situ in high yields from the Si-tethered diynes, Cp2Zr(II) species, and 2 equiv of t-BuCN via a coordination-induced Zr-C/Si-C bond cleavage and reorganization. Complexes 2 have been demonstrated to be synthetically very useful. A variety of novel Zr/Si organo-bimetallic compounds and Si/N heterocyclic compounds, such as azasilacyclopentadienes, azasilacyclohexadienes, and allenylazazirconacycles, are obtained in high yields when complexes 2 are treated with ketones, carbodiimides, alkynes, elemental sulfur (S-8), acid chlorides, or nitriles. In this chemistry, t-BuCN behaves as both an initiator and a brake/release handle to initiate and control the reaction process.

  DOI：

  10.1021/ja1074932