| 1542164-37-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1542164-37-3
• 化学式: C₂₉H₂₆S₂Si
• 分子量: 466.743
• InChiKey: YVPBTHCUSPODOO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  32.0
• 可旋转键数：
  0.0
• 环数：
  7.0
• 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：
  2.0

反应信息

• 作为反应物：
  描述：

  在 铜 作用下， 以 对二甲苯 为溶剂， 反应 14.0h， 以87%的产率得到5,5-dimethyl-10-(2-methyl-2,3-dihydro-1H-benzo[f]-thiochromen-1-ylidene)-5,10-dihydrodibenzo[b,e]siline
  参考文献：
  名称：

  Structural Dynamics of Overcrowded Alkene-Based Molecular Motors during Thermal Isomerization

  摘要：

  Synthetic light-driven rotary molecular motors show complicated structural dynamics during the rotation process. A combination of DFT calculations and various spectroscopic techniques is employed to study the effect of the bridging group in the lower half of the molecule on the conformational dynamics. It was found that the extent to which the bridging group can accommodate the increased folding in the transition state is the main factor in rationalizing the differences in barrier height and, as a consequence, the rotary speed. These findings will be essential in designing future rotary molecular motors.

  DOI：

  10.1021/jo402301j
• 作为产物：
  描述：

  2,3-dihydro-2-methyl-1H-naphtho[2,1-b]thiopyran-1-one hydrazone 、 在 碘苯二乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 以40%的产率得到
  参考文献：
  名称：

  Structural Dynamics of Overcrowded Alkene-Based Molecular Motors during Thermal Isomerization

  摘要：

  Synthetic light-driven rotary molecular motors show complicated structural dynamics during the rotation process. A combination of DFT calculations and various spectroscopic techniques is employed to study the effect of the bridging group in the lower half of the molecule on the conformational dynamics. It was found that the extent to which the bridging group can accommodate the increased folding in the transition state is the main factor in rationalizing the differences in barrier height and, as a consequence, the rotary speed. These findings will be essential in designing future rotary molecular motors.

  DOI：

  10.1021/jo402301j