1,16-Disilatetracyclo[14.14.14.41,16.245,48]pentaconta-45,47,49-triene | 1336914-95-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: 1,16-Disilatetracyclo[14.14.14.41,16.245,48]pentaconta-45,47,49-triene
• 英文别名: 1,16-disilatetracyclo[14.14.14.41,16.245,48]pentaconta-45,47,49-triene
• CAS: 1336914-95-4
• 化学式: C₄₈H₈₈Si₂
• 分子量: 721.398
• InChiKey: DYDTYFCNIPDGHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.08
• 重原子数：
  50
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  magnesium,oct-1-ene,bromide 在 Grubbs catalyst first generation 、 copper(l) iodide 、 三氯硅烷 、 叔丁基锂 、 copper dichloride 作用下， 以 四氢呋喃 、 二氯甲烷 、 正戊烷 为溶剂， -78.0~60.0 ℃ 、303.99 kPa 条件下， 反应 96.0h， 生成 1,16-Disilatetracyclo[14.14.14.41,16.245,48]pentaconta-45,47,49-triene
  参考文献：
  名称：

  Synthesis of Crystalline Molecular Gyrotops and Phenylene Rotation inside the Cage

  摘要：

  Phenylene-bridged macrocage molecules were synthesized as molecular gyrotops because the rotor can rotate even in a crystal. The chain-length-dependent properties of the molecular gyrotops were investigated in order to explore the potential to create new molecular materials. The formation of the cage in the synthesis of each molecular gyrotop depended on the length of the alkyl chains of the precursor. The rotation modes and energy barriers for phenylene rotation inside the crystals of the molecular gyrotops were changed by varying the chain length of the cage.

  DOI：

  10.1021/jo501539h

文献信息

• A Molecular Balloon: Expansion of a Molecular Gyrotop Cage Due to Rotation of the Phenylene Rotor
  作者：Wataru Setaka、Kentaro Yamaguchi

  DOI：10.1021/ja305822e

  日期：2012.8.1

  A macrocage molecule with a bridged phenylene rotor has been reported as a molecular gyrotop, because the rotor can rotate even in a crystalline state. Although the most stable cage structure of the molecular gyrotop in a crystal was folded and shrunken at low temperature, expansion of the cage was observed at high temperature due to rapid rotation of the phenylene in a crystal. This phenomenon is analogous to the deflation and inflation of a balloon. Moreover, the unusually large thermal expansion coefficient of the crystal was estimated in the temperature range in which the expansion of the cage was observed, indicating a new function of dynamic states of the molecules.
• Synthesis of Crystalline Molecular Gyrotops and Phenylene Rotation inside the Cage
  作者：Wataru Setaka、Kazuyuki Inoue、Sayaka Higa、Seiki Yoshigai、Hirohiko Kono、Kentaro Yamaguchi

  DOI：10.1021/jo501539h

  日期：2014.9.5

  Phenylene-bridged macrocage molecules were synthesized as molecular gyrotops because the rotor can rotate even in a crystal. The chain-length-dependent properties of the molecular gyrotops were investigated in order to explore the potential to create new molecular materials. The formation of the cage in the synthesis of each molecular gyrotop depended on the length of the alkyl chains of the precursor. The rotation modes and energy barriers for phenylene rotation inside the crystals of the molecular gyrotops were changed by varying the chain length of the cage.