3-[6-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoic acid | 846605-07-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[6-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoic acid
• 英文别名: 3-[6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoic acid
• CAS: 846605-07-0
• 化学式: C₁₈H₂₄O₄S₈
• 分子量: 560.914
• InChiKey: CODKRQDEDXNQAF-UHFFFAOYSA-N

物化性质

• 沸点：
  606.7±55.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  30
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  266
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  3-[6-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoic acid 、 Bis[10-[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-(10-hydroxydecoxy)benzoyl]oxybenzene-1,3-dicarboxylate 在 4-吡咯烷基吡啶 、 N,N'-二环己基碳二亚胺 、 DPTS 作用下， 以 二氯甲烷 为溶剂， 反应 24.5h， 以95%的产率得到Bis[10-[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-[3-[6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoyl]oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
  参考文献：
  名称：

  Liquid-Crystalline [60]Fullerene-TTF Dyads

  摘要：

  [60]Fullerene was functionalized with a TTF derivative and a bis-mesogenic fragment. The synthetic methodology was based on the addition of a malonate derivative to C(60) (Bingel-type reaction). Both the malonate and dyad showed smectic B and A phases. The supramolecular organization within the smectic layers was of the monolayer type for the malonate and of the bilayer type for the fullerene derivative. In the latter case, the supramolecular organization was governed by the C(60) unit.

  DOI：

  10.1021/ol047829t
• 作为产物：
  描述：

  6-溴正己醇 在 cesium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 47.5h， 生成 3-[6-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexoxy]-3-oxopropanoic acid
  参考文献：
  名称：

  Liquid-Crystalline [60]Fullerene-TTF Dyads

  摘要：

  [60]Fullerene was functionalized with a TTF derivative and a bis-mesogenic fragment. The synthetic methodology was based on the addition of a malonate derivative to C(60) (Bingel-type reaction). Both the malonate and dyad showed smectic B and A phases. The supramolecular organization within the smectic layers was of the monolayer type for the malonate and of the bilayer type for the fullerene derivative. In the latter case, the supramolecular organization was governed by the C(60) unit.

  DOI：

  10.1021/ol047829t

文献信息

• Liquid-Crystalline [60]Fullerene-TTF Dyads
  作者：Emmanuel Allard、Frédéric Oswald、Bertrand Donnio、Daniel Guillon、Juan Luis Delgado、Fernando Langa、Robert Deschenaux

  DOI：10.1021/ol047829t

  日期：2005.2.1

  [60]Fullerene was functionalized with a TTF derivative and a bis-mesogenic fragment. The synthetic methodology was based on the addition of a malonate derivative to C(60) (Bingel-type reaction). Both the malonate and dyad showed smectic B and A phases. The supramolecular organization within the smectic layers was of the monolayer type for the malonate and of the bilayer type for the fullerene derivative. In the latter case, the supramolecular organization was governed by the C(60) unit.