10-{4-[bis-(4-methoxyphenyl)-amino]-phenyl}-anthracene-9-carbonitrile

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基萘木脂素
• 英文名称: 10-{4-[bis-(4-methoxyphenyl)-amino]-phenyl}-anthracene-9-carbonitrile
• 英文别名: 10-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]anthracene-9-carbonitrile
• 化学式: C₃₅H₂₆N₂O₂
• 分子量: 506.604
• InChiKey: AYRALFMCLSMWCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  45.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,4-二甲氧基三苯胺 在 四(三苯基膦)钯 、 正丁基锂 、 碘 、 sodium carbonate 、 [双(三氟乙酰氧基)碘]苯 作用下， 以 四氢呋喃 、 氯仿 、 甲苯 为溶剂， 反应 10.0h， 生成 10-{4-[bis-(4-methoxyphenyl)-amino]-phenyl}-anthracene-9-carbonitrile
  参考文献：
  名称：

  Structure−Property Relationships in Conjugated Donor−Acceptor Molecules Based on Cyanoanthracene:  Computational and Experimental Studies

  摘要：

  Two series of pi-conjugated bipolar compounds, namely, 9-phenyl-10-anthronitriles (PAN series) and 9-phenylethynyl-10-anthronitriles (PEAN series), having inherent redox centers have been synthesized and their electronic absorption, fluorescence emission, and electrochemical behavior have been studied. Electrochemiluminescence of these molecules bearing weak, strong, and spin-polarized donors is also studied. The observed electronic properties are explained with the help of results obtained from density functional theory (DFT-B3LYP/6-31G*) calculations. The structure-property relationships of all the molecules are discussed.

  DOI：

  10.1021/jo051183g

文献信息

• Structure−Property Relationships in Conjugated Donor−Acceptor Molecules Based on Cyanoanthracene:  Computational and Experimental Studies
  作者：Jui-Hsien Lin、Arumugasamy Elangovan、Tong-Ing Ho

  DOI：10.1021/jo051183g

  日期：2005.9.1

  Two series of pi-conjugated bipolar compounds, namely, 9-phenyl-10-anthronitriles (PAN series) and 9-phenylethynyl-10-anthronitriles (PEAN series), having inherent redox centers have been synthesized and their electronic absorption, fluorescence emission, and electrochemical behavior have been studied. Electrochemiluminescence of these molecules bearing weak, strong, and spin-polarized donors is also studied. The observed electronic properties are explained with the help of results obtained from density functional theory (DFT-B3LYP/6-31G*) calculations. The structure-property relationships of all the molecules are discussed.