2-(3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-oxo-3-phenylpropanenitrile | 1342239-20-6

• 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: 2-(3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-oxo-3-phenylpropanenitrile
• 英文别名: 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-oxo-3-phenylpropanenitrile
• CAS: 1342239-20-6
• 化学式: C₂₀H₁₁N₃O
• 分子量: 309.327
• InChiKey: ILBPKYHRLKTSEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,5-二氮芴-9-酮 、 苯甲酰乙腈 在 哌啶 、 ammonium acetate 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 0.5h， 以14%的产率得到2-(3,13-Diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-oxo-3-phenylpropanenitrile
  参考文献：
  名称：

  Synthesis and redox properties of π-conjugated 4,5-diazafluorene derivatives incorporating 9-cyanomethylene moiety as an electron acceptor

  摘要：

  We have synthesized pi-conjugated acceptor-type molecules 3a-d containing a cyanomethylene unit as the electron acceptor site and a 4,5-diazafluorene ligand for metal complexation. In the crystal, the planar 3a molecules stack along the b axis in the head-to-tail fashion. Compound 3a shows distinctive electrochromism ;and its three differently colored redox states (dianion (3(2-)), anion radical (3(center dot-)), neutral (3)) exhibit remarkable stability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.08.164

文献信息

• Synthesis and redox properties of π-conjugated 4,5-diazafluorene derivatives incorporating 9-cyanomethylene moiety as an electron acceptor
  作者：Katsuya Sako、Yasufumi Mugishima、Tetsuo Iwanaga、Shinji Toyota、Hiroyuki Takemura、Motonori Watanabe、Teruo Shinmyozu、Michito Shiotsuka、Hitoshi Tatemitsu

  DOI：10.1016/j.tetlet.2011.08.164

  日期：2011.11

  We have synthesized pi-conjugated acceptor-type molecules 3a-d containing a cyanomethylene unit as the electron acceptor site and a 4,5-diazafluorene ligand for metal complexation. In the crystal, the planar 3a molecules stack along the b axis in the head-to-tail fashion. Compound 3a shows distinctive electrochromism ;and its three differently colored redox states (dianion (3(2-)), anion radical (3(center dot-)), neutral (3)) exhibit remarkable stability. (C) 2011 Elsevier Ltd. All rights reserved.