dimethyl 4,4'-(4,4'-(ethyne-1,2-diyl)bis(2,5-dibutoxy-4,1-phenylene))bis(ethyne-2,1-diyl)dibenzoate | 1338725-54-4

• 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: dimethyl 4,4'-(4,4'-(ethyne-1,2-diyl)bis(2,5-dibutoxy-4,1-phenylene))bis(ethyne-2,1-diyl)dibenzoate
• 英文别名: Methyl 4-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzoate；methyl 4-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
• CAS: 1338725-54-4
• 化学式: C₅₀H₅₄O₈
• 分子量: 782.974
• InChiKey: YRHMFZYCMUJKDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.6
• 重原子数：
  58
• 可旋转键数：
  26
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  89.5
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  methyl 4-((2,5-dibutoxy-4-iodophenyl)ethynyl)benzoate 、 calcium carbide 在 copper(l) iodide 、 palladium diacetate 、 三乙胺 、 三苯基膦 作用下， 以 乙腈 为溶剂， 以87.1%的产率得到dimethyl 4,4'-(4,4'-(ethyne-1,2-diyl)bis(2,5-dibutoxy-4,1-phenylene))bis(ethyne-2,1-diyl)dibenzoate
  参考文献：
  名称：

  Calcium carbide as a cost-effective starting material for symmetrical diarylethynes via Pd-catalyzed coupling reaction

  摘要：

  A convenient and cost-effective synthetic method for symmetrical diarylethynes from inexpensive calcium carbide and aryl iodide has been developed. The reaction not only proceeds with high yield and selectivity but also tolerates a wide range of functional groups. Application of this reaction has enabled the synthesis of highly functionalized oligo (phenyleneethynylenes) to be accomplished. (C) 2 011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.08.042

文献信息

• Calcium carbide as a cost-effective starting material for symmetrical diarylethynes via Pd-catalyzed coupling reaction
  作者：Padon Chuentragool、Kunnigar Vongnam、Paitoon Rashatasakhon、Mongkol Sukwattanasinitt、Sumrit Wacharasindhu

  DOI：10.1016/j.tet.2011.08.042

  日期：2011.10

  A convenient and cost-effective synthetic method for symmetrical diarylethynes from inexpensive calcium carbide and aryl iodide has been developed. The reaction not only proceeds with high yield and selectivity but also tolerates a wide range of functional groups. Application of this reaction has enabled the synthesis of highly functionalized oligo (phenyleneethynylenes) to be accomplished. (C) 2 011 Elsevier Ltd. All rights reserved.