2-[9,10-Bis-(4,5-bis-methylsulfanyl-[1,3]dithiol-2-ylidene)-8-(2-hydroxy-ethoxy)-9,10-dihydro-anthracen-1-yloxy]-ethanol | 880758-69-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[9,10-Bis-(4,5-bis-methylsulfanyl-[1,3]dithiol-2-ylidene)-8-(2-hydroxy-ethoxy)-9,10-dihydro-anthracen-1-yloxy]-ethanol
• CAS: 880758-69-0
• 化学式: C₂₈H₂₈O₄S₈
• 分子量: 685.056
• InChiKey: FKUYXNIUMUUCGE-UHFFFAOYSA-N

物化性质

• 沸点：
  803.6±65.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.53
• 重原子数：
  40.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  58.92
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  2-[9,10-Bis-(4,5-bis-methylsulfanyl-[1,3]dithiol-2-ylidene)-8-(2-hydroxy-ethoxy)-9,10-dihydro-anthracen-1-yloxy]-ethanol 、 二乙二醇双对甲苯磺酸酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以66%的产率得到25,27-Bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-6,9,12,15,18-pentaoxatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene
  参考文献：
  名称：

  Novel 9,10-Bis(1,3-dithiol-2-ylidene)-9,10- dihydroanthracene Derivatives Bridged by a Crown Ether Unit at the 1,8-Positions: A New Type of Redox-switchable Hosts Undergoing Reversible Structural Changes

  摘要：

  Novel redox-switchable host molecules (2) composed of a 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene unit and a crown ether moiety bridging the 1,8-positions have been synthesized. Cyclic voltammetry and X-Ray analyses revealed that the molecules undergo a significant structural change upon oxidation. 'H-NMR titration experiments on the neutral and dication states show that the binding abilities of the dication states for alkali metal cations (Li+, Na+, K+) are considerably lower than those of the neutral molecules. The binding properties of 2 were also investigated by cyclic voltammetry.

  DOI：

  10.3987/com-05-s(t)55
• 作为产物：
  描述：

  1,8-bis[(hydroxyethyl)oxy]anthraquinone 在 正丁基锂 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 2-[9,10-Bis-(4,5-bis-methylsulfanyl-[1,3]dithiol-2-ylidene)-8-(2-hydroxy-ethoxy)-9,10-dihydro-anthracen-1-yloxy]-ethanol
  参考文献：
  名称：

  Novel 9,10-Bis(1,3-dithiol-2-ylidene)-9,10- dihydroanthracene Derivatives Bridged by a Crown Ether Unit at the 1,8-Positions: A New Type of Redox-switchable Hosts Undergoing Reversible Structural Changes

  摘要：

  Novel redox-switchable host molecules (2) composed of a 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene unit and a crown ether moiety bridging the 1,8-positions have been synthesized. Cyclic voltammetry and X-Ray analyses revealed that the molecules undergo a significant structural change upon oxidation. 'H-NMR titration experiments on the neutral and dication states show that the binding abilities of the dication states for alkali metal cations (Li+, Na+, K+) are considerably lower than those of the neutral molecules. The binding properties of 2 were also investigated by cyclic voltammetry.

  DOI：

  10.3987/com-05-s(t)55