2-(1-methyltriptycene-9-yl)-1,3-dioxolane | 1353014-63-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 二苯并环庚烯
• 英文名称: 2-(1-methyltriptycene-9-yl)-1,3-dioxolane
• CAS: 1353014-63-7
• 化学式: C₂₄H₂₀O₂
• 分子量: 340.422
• InChiKey: TVQMPYLFWXYBGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.51
• 重原子数：
  26.0
• 可旋转键数：
  1.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  2-(anthracen-9-yl)-1,3-dioxolane 、 2-氨基-4-甲基苯甲酸 在 亚硝酸异戊酯 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 18.0h， 生成 2-(1-methyltriptycene-9-yl)-1,3-dioxolane 、 2-(4-methyltriptycene-9-yl)-1,3-dioxolane
  参考文献：
  名称：

  Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators

  摘要：

  Dynamic gearing of molecular spur gears, the most common type of mechanical gear, is elucidated. Molecular design and conformational analysis show that derivatives of 4,4-bis(triptycen-9-ylethynyl)bibenzimidazole represent suitable constructs to investigate gearing behavior of collateral triptycene (Tp) groups. To test this design, DFT calculations (B97-D/Def2-TZVP) were employed and the results suggest that these molecules undergo geared rotation preferentially to gear slippage. Synthesis of derivatives was carried out, providing a series of molecular spur gears, including the first desymmetrized spur gear molecules, which were subsequently subjected to stereochemical analysis.

  DOI：

  10.1021/ja2063346