4-{6-[(6-ethynyl-9-hexadecylcarbazol-3-yl)buta-1,3-diynyl]-9-hexadecylcarbazol-3-yl}-2-methylbut-3-yn-2-ol | 912941-95-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 4-{6-[(6-ethynyl-9-hexadecylcarbazol-3-yl)buta-1,3-diynyl]-9-hexadecylcarbazol-3-yl}-2-methylbut-3-yn-2-ol
• 英文别名: 4-[6-[4-(6-Ethynyl-9-hexadecylcarbazol-3-yl)buta-1,3-diynyl]-9-hexadecylcarbazol-3-yl]-2-methylbut-3-yn-2-ol
• CAS: 912941-95-8
• 化学式: C₆₇H₈₆N₂O
• 分子量: 935.433
• InChiKey: LXJNAAWNMIKGAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.9
• 重原子数：
  70
• 可旋转键数：
  36
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  30.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-{6-[(6-ethynyl-9-hexadecylcarbazol-3-yl)buta-1,3-diynyl]-9-hexadecylcarbazol-3-yl}-2-methylbut-3-yn-2-ol 在 吡啶 、 copper diacetate 、 copper(l) chloride 作用下， 反应 10.0h， 以80%的产率得到4,4'-[6,6'-(6,6'-(buta-1,3-diyne-1,4-diyl)bis(9-hexadecylcarbazole-3,6-diyl))]bis(buta-1,3-diyne-1,4-diyl)bis(9-hexadecylcarbazole-3,6-diyl)bis(2-methylbut-3-yn-2-ol)
  参考文献：
  名称：

  Novel Diethynylcarbazole Macrocycles:  Synthesis and Optoelectronic Properties

  摘要：

  Diethynylcarbazole macrocycles 1b and 2b have been synthesized by oxidative coupling of appropriate precursors. In particular, macrocycle 2b was prepared by bimolecular Pd-catalyzed oxidative coupling in 35% isolated yield. The spectroscopic properties of these macrocycles and their precursors were measured in detail. The films of these macrocycles by the dipping method and the Langmuir-Blodgett technique were fabricated to study their photoinduced charge-transfer properties. A rapid and steady cathodic photocurrent of these films was produced in a three-electrode cell when irradiated with white light. A possible mechanism of the photoinduced electron-transfer pathway was suggested.

  DOI：

  10.1021/jo0611869
• 作为产物：
  描述：

  9-hexadecylcarbazole 在 bis-triphenylphosphine-palladium(II) chloride 吡啶 、 氢氧化钾 、 sodium hydroxide 、 N-碘代丁二酰亚胺 、 copper(l) iodide 、 copper diacetate 、 溶剂黄146 、 三乙胺 、 copper(l) chloride 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 、 甲苯 为溶剂， 反应 110.0h， 生成 4-{6-[(6-ethynyl-9-hexadecylcarbazol-3-yl)buta-1,3-diynyl]-9-hexadecylcarbazol-3-yl}-2-methylbut-3-yn-2-ol
  参考文献：
  名称：

  Novel Diethynylcarbazole Macrocycles:  Synthesis and Optoelectronic Properties

  摘要：

  Diethynylcarbazole macrocycles 1b and 2b have been synthesized by oxidative coupling of appropriate precursors. In particular, macrocycle 2b was prepared by bimolecular Pd-catalyzed oxidative coupling in 35% isolated yield. The spectroscopic properties of these macrocycles and their precursors were measured in detail. The films of these macrocycles by the dipping method and the Langmuir-Blodgett technique were fabricated to study their photoinduced charge-transfer properties. A rapid and steady cathodic photocurrent of these films was produced in a three-electrode cell when irradiated with white light. A possible mechanism of the photoinduced electron-transfer pathway was suggested.

  DOI：

  10.1021/jo0611869