H2@C70 | 151568-01-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: H2@C70
• CAS: 151568-01-3
• 化学式: C₇₀*H₂
• 分子量: 842.786
• InChiKey: KNAJCRBGMOUYGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.94
• 重原子数：
  70.0
• 可旋转键数：
  0.0
• 环数：
  37.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  H2@C70 、 9,10-二甲基蒽 以 o-dichlorobenzene-d4 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Reaction of Fullerene C₇₀ Encapsulating Two Molecules of H₂

  摘要：

  New endohedral fullerene C-70 encapsulating one and two H-2 molecules) has been synthesized by organic reactions, the so-called "molecular surgery" method, and the first organic derivatization of H-2@C-70 and (H-2)(2)@C-70 has been conducted. Although the interaction between inner H-2 and outer C-70 is rather weak, (H-2)(2)@C-70 exhibits smaller equilibrium constants in the Diels-Alder reaction with 9,10-dimethylanthracene than those of H-2@C-70.

  DOI：

  10.1021/ja8076846
• 作为产物：
  描述：

  、 以 neat (no solvent) 为溶剂， 生成 H2@C70 、 (H2)2@C70
  参考文献：
  名称：

  Synthesis and Reaction of Fullerene C₇₀ Encapsulating Two Molecules of H₂

  摘要：

  New endohedral fullerene C-70 encapsulating one and two H-2 molecules) has been synthesized by organic reactions, the so-called "molecular surgery" method, and the first organic derivatization of H-2@C-70 and (H-2)(2)@C-70 has been conducted. Although the interaction between inner H-2 and outer C-70 is rather weak, (H-2)(2)@C-70 exhibits smaller equilibrium constants in the Diels-Alder reaction with 9,10-dimethylanthracene than those of H-2@C-70.

  DOI：

  10.1021/ja8076846