2,7,12-tri(2-thiophenyl-ethynyl)-5,5',10,10',15,15'-hexaethyltruxene | 1401570-56-6

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• 英文名称: 2,7,12-tri(2-thiophenyl-ethynyl)-5,5',10,10',15,15'-hexaethyltruxene
• 英文别名: 2-[2-[9,9,18,18,27,27-Hexaethyl-15,24-bis(2-thiophen-2-ylethynyl)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethynyl]thiophene；2-[2-[9,9,18,18,27,27-hexaethyl-15,24-bis(2-thiophen-2-ylethynyl)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethynyl]thiophene
• CAS: 1401570-56-6
• 化学式: C₅₇H₄₈S₃
• 分子量: 829.206
• InChiKey: FLMLXJHOAFSZRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.9
• 重原子数：
  60
• 可旋转键数：
  12
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  84.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,7,12-tri(2-thiophenyl-ethynyl)-5,5',10,10',15,15'-hexaethyltruxene 、 二(三甲苯基)氟化硼 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 52.08h， 以41.5%的产率得到2,7,12-tri((5-(dimesitylboryl)thiophen-2-yl)ethynyl)-5,5′,10,10′,15,15′-hexaethyltruxene
  参考文献：
  名称：

  Triarylborane-terminalized branched π-conjugative dyes: Synthesis, structure and optoelectronic properties

  摘要：

  DOI：

  10.1016/j.dyepig.2014.03.014
• 作为产物：
  描述：

  2-乙炔噻吩 、 2,7,12-triiodo-5,5',10,10',15,15'-hexaethyltruxene 在 四(三苯基膦)钯 、 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 2,7,12-tri(2-thiophenyl-ethynyl)-5,5',10,10',15,15'-hexaethyltruxene
  参考文献：
  名称：

  Triarylborane-terminalized branched π-conjugative dyes: Synthesis, structure and optoelectronic properties

  摘要：

  DOI：

  10.1016/j.dyepig.2014.03.014

文献信息

• Symmetrical and asymmetrical (multi)branched truxene compounds: Structure and photophysical properties
  作者：Mao-Sen Yuan、Qi Wang、Wen-Ji Wang、Tian-Bao Li、Lin Wang、Wei Deng、Zhen-ting Du、Jun-Ru Wang

  DOI：10.1016/j.dyepig.2012.04.008

  日期：2012.11

  A series of symmetrical and asymmetrical (multi)branched truxene derivatives have been synthesized by incorporating different pi-conjugated functional groups to truxene. Linear absorption and single- and two-photon excited fluorescence properties of the obtained compounds were examined. The spectral data combining the results of theoretical calculation and the X-ray crystal structures demonstrate that the intramolecular charge transfer of the C-3-symmetric truxene-core compounds keep independence of every branch and shifts site-to-site upon excitation. The asymmetric molecule SN behaves the intramolecular excitation transfer between more than two energy levels, which maybe different from the symmetric ones. Meanwhile, the C-3-symmetric octupolar conformation and the C(sp(2)) = C(sp(2)) pi-linker are effective structural pattern for two-photon absorption compounds. (C) 2012 Elsevier Ltd. All rights reserved.
• Triarylborane-terminalized branched π-conjugative dyes: Synthesis, structure and optoelectronic properties
  作者：Mao-Sen Yuan、Dong-En Wang、Tian-Bao Li、Yongqian Xu、Wen-Ji Wang、Qin Tu、Yanrong Zhang、Manlin Li、Jinyi Wang

  DOI：10.1016/j.dyepig.2014.03.014

  日期：2014.8