7,7,7-tris(4’-ethylbiphenyl)heptyl 3-iodobenzoate | 1433998-21-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 7,7,7-tris(4’-ethylbiphenyl)heptyl 3-iodobenzoate
• CAS: 1433998-21-0
• 化学式: C₅₆H₅₅IO₂
• 分子量: 886.956
• InChiKey: KQVHZGOWGNMXDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.12
• 重原子数：
  59.0
• 可旋转键数：
  17.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-(7,7,7-tris(4’-cyclohexylbiphenyl)heptyloxy)phenylacetylene 、 C₄₄H₄₆CuIN₂O₂ 、 7,7,7-tris(4’-ethylbiphenyl)heptyl 3-iodobenzoate 在 potassium carbonate 、 氨 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 4.0h， 以24%的产率得到
  参考文献：
  名称：

  Synthesis of [2]Rotaxanes by the Copper-Mediated Threading Reactions of Aryl Iodides with Alkynes

  摘要：

  The catalytic activity of the macrocyclic phenanthroline-copper(1) complex is utilized for the Sonogashira-type reaction to synthesize [2]rotaxanes. Thus, [2]rotaxanes were prepared by reactions between terminal alkynes and aryl iodides in the presence of the macrocyclic copper complex. Bulky substituents were introduced to the substrates to stabilize the rotaxane. The bond-forming reaction proceeded selectively inside the macrocyclic complex so that the rotaxanes could be synthesized.

  DOI：

  10.1021/ol400992p
• 作为产物：
  描述：

  7,7,7-tris(4′-ethyl[1,1′-biphenyl]-4-yl)heptan-1-ol 、 3-碘苯甲酸 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 14.0h， 以90%的产率得到7,7,7-tris(4’-ethylbiphenyl)heptyl 3-iodobenzoate
  参考文献：
  名称：

  Synthesis of [2]Rotaxanes by the Copper-Mediated Threading Reactions of Aryl Iodides with Alkynes

  摘要：

  The catalytic activity of the macrocyclic phenanthroline-copper(1) complex is utilized for the Sonogashira-type reaction to synthesize [2]rotaxanes. Thus, [2]rotaxanes were prepared by reactions between terminal alkynes and aryl iodides in the presence of the macrocyclic copper complex. Bulky substituents were introduced to the substrates to stabilize the rotaxane. The bond-forming reaction proceeded selectively inside the macrocyclic complex so that the rotaxanes could be synthesized.

  DOI：

  10.1021/ol400992p