2-[2-bromo-3-(1,3-dimethyl-2H-perimidin-2-yl)phenyl]-1,3-dimethyl-2H-perimidine | 627872-08-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[2-bromo-3-(1,3-dimethyl-2H-perimidin-2-yl)phenyl]-1,3-dimethyl-2H-perimidine
• CAS: 627872-08-6
• 化学式: C₃₂H₂₉BrN₄
• 分子量: 549.513
• InChiKey: JNIHESUVBDBQPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  37
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  13
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  二氯甲烷 、 2-[2-bromo-3-(1,3-dimethyl-2H-perimidin-2-yl)phenyl]-1,3-dimethyl-2H-perimidine 、 palladium(II) bromide 在 n-BuLi 作用下， 以 四氢呋喃 为溶剂， 以30%的产率得到
  参考文献：
  名称：

  Synthesis of Novel Pd−NCN Pincer Complexes Having Additional Nitrogen Coordination Sites and Their Application as Catalysts for the Heck Reaction

  摘要：

  A novel Pd-NCN pincer complex, 7, bearing two additional nitrogen atoms has been synthesized and characterized. The dynamic NMR study of 7 shows the two-site exchange reaction in the NCN pincer ligand with a relatively low DeltaG(double dagger) value, suggesting easy interconversion in the pincer complex. The use of 7 as a catalyst in the Heck reaction was studied. Catalyst 7 is quite effective for all aryl iodides. A turnover number (TON) value of 4.3 x 10(6) was observed with 4-tolyl iodide. However, 7 is not an effective catalyst for nonactivated bromobenzene and chlorobenzene substrates. According to the study of the Heck reaction, the facile interconversion of the pincer ligand positively affects the catalytic activity.

  DOI：

  10.1021/om030371z