| 1574519-43-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 1574519-43-9
• 化学式: C₅₀H₄₂Br₂
• 分子量: 802.691
• InChiKey: WUYZSOLALPEURO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.9
• 重原子数：
  52.0
• 可旋转键数：
  10.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  还原亮橙IRK 、 在 盐酸 、 tin(ll) chloride 作用下， 以 四氢呋喃 、 水 为溶剂， 生成
  参考文献：
  名称：

  Cruciform Alkynylated Anthanthrene Derivatives: A Structure–Properties Relationship Case Study

  摘要：

  An efficient and versatile synthetic strategy toward cruciform anthanthrene compounds using Sonogashira couplings steps was developed. Acetylenic linkers were used to effectively extend the π-conjugation of polycyclic anthanthrone and anthanthrene compounds and tune their optoelectronic properties. Structure-property relationships supported by DFT calculations indicated more effective π-conjugation along the 6,12 axis than along the 4,10 axis. These molecules displayed strong J-aggregation both in solution and in the solid state and proved to be highly photostable with reversible redox processes, which are properties of interest in materials sciences.

  DOI：

  10.1021/jo402674m