N,N-dibutyl-4-[2-[5-[2-[4-(dibutylamino)phenyl]ethynyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]ethynyl]aniline | 1253385-68-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: N,N-dibutyl-4-[2-[5-[2-[4-(dibutylamino)phenyl]ethynyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]ethynyl]aniline
• CAS: 1253385-68-0
• 化学式: C₄₄H₄₈N₈
• 分子量: 688.919
• InChiKey: XARMKDHESCWADP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  52
• 可旋转键数：
  18
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  83.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1,3,5-三氯苯 在 甲醇 、 硫酸 、 三氧化硫 、 氨 、 sodium 、 溶剂黄146 、 potassium nitrate 作用下， 以 乙醇 、 氯仿 、 水 、 甲苯 为溶剂， 反应 2.0h， 生成 N,N-dibutyl-4-[2-[5-[2-[4-(dibutylamino)phenyl]ethynyl]-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]ethynyl]aniline
  参考文献：
  名称：

  Synthesis and Electrochemical and Theoretical Studies of V-Shaped Donor−Acceptor Hexaazatriphenylene Derivatives for Second Harmonic Generation

  摘要：

  In this article we describe novel synthetic strategies toward well-defined disubstituted conjugated hexaazatriphenylene (HAT) derivatives The systems are designed as novel V-shaped chromophores displaying C-2 symmetry suitable for nonlinear optical investigations Different donor moieties and linkers have been used in order to tune the electrochemical properties as well as the absorption spectra of the novel HAT derivatives mu beta values as high as 1010 x 10(-48) esu have been obtained for a derivative containing the electron-rich dibutyl-amino moiety Theoretical calculations have been performed showing a reasonable agreement with the experimental results and supporting the two-dimensional NLO character of these chromophores

  DOI：

  10.1021/jo101311v

文献信息

• Synthesis and Electrochemical and Theoretical Studies of V-Shaped Donor−Acceptor Hexaazatriphenylene Derivatives for Second Harmonic Generation
  作者：Rafael Juárez、Mar Ramos、José L. Segura、Jesús Orduna、Belén Villacampa、Raquel Alicante

  DOI：10.1021/jo101311v

  日期：2010.11.19

  In this article we describe novel synthetic strategies toward well-defined disubstituted conjugated hexaazatriphenylene (HAT) derivatives The systems are designed as novel V-shaped chromophores displaying C-2 symmetry suitable for nonlinear optical investigations Different donor moieties and linkers have been used in order to tune the electrochemical properties as well as the absorption spectra of the novel HAT derivatives mu beta values as high as 1010 x 10(-48) esu have been obtained for a derivative containing the electron-rich dibutyl-amino moiety Theoretical calculations have been performed showing a reasonable agreement with the experimental results and supporting the two-dimensional NLO character of these chromophores