4-amino-2-(4'-ethynylpyridyl)-5-(4'-thioacetylphenylethynyl)-1-nitrobenzene

• 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: 4-amino-2-(4'-ethynylpyridyl)-5-(4'-thioacetylphenylethynyl)-1-nitrobenzene
• 英文别名: S-[4-[2-[2-amino-5-nitro-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
• 化学式: C₂₃H₁₅N₃O₃S
• 分子量: 413.456
• InChiKey: LHLIBNMYJOFKJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  127
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-碘吡啶 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 potassium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 26.0h， 生成 4-amino-2-(4'-ethynylpyridyl)-5-(4'-thioacetylphenylethynyl)-1-nitrobenzene
  参考文献：
  名称：

  Synthesis of potential molecular electronic devices containing pyridine units

  摘要：

  Conjugated linear molecules containing pyridyl groups as 'alligator clips' have been synthesized as potential molecular electronic devices using palladium-catalyzed couplings. (C) 2001 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(01)00394-x

文献信息

• Accoutrements of a molecular computer: switches, memory components and alligator clips
  作者：Shawn M. Dirk、David W. Price、Stephanie Chanteau、Dmitry V. Kosynkin、James M. Tour

  DOI：10.1016/s0040-4020(01)00361-1

  日期：2001.6

  Several second generation memory components consisting of oligo(phenylene ethynylene)s containing easily reducible functionalities consisting of either nitro or quinone cores have been synthesized for incorporation into molecular electronic devices. Additionally, two new types of contacts between organic compounds and a metal surface based on diazonium salts or pyridine have been synthesized and integrated into molecules for use in molecular electronic devices. (C) 2001 Elsevier Science Ltd. Ah rights reserved.
• Synthesis of potential molecular electronic devices containing pyridine units
  作者：Stephanie H Chanteau、James M Tour

  DOI：10.1016/s0040-4039(01)00394-x

  日期：2001.4

  Conjugated linear molecules containing pyridyl groups as 'alligator clips' have been synthesized as potential molecular electronic devices using palladium-catalyzed couplings. (C) 2001 Published by Elsevier Science Ltd.