| 1313037-13-6

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基萘木脂素
• CAS: 1313037-13-6
• 化学式: C₄₈H₄₅N₃Ni₃O₆S₃
• 分子量: 1032.17
• InChiKey: BBMKRWDPZHOIGX-VJHSDKSKSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  、 足球烯 、 邻二氯苯 以 further solvent(s) 为溶剂， 生成 2[Ni3(OC6H3(OCH2C6H5)CHNC2H4S)3]*C60*1,2-Cl2C6H4*0.25H2O
  参考文献：
  名称：

  Metallohosts with a Heart of Carbon

  摘要：

  Single-crystal X-ray diffraction studies have confirmed that Ni3S3-based molecular bowls prepared in one-pot reactions capture either CH2Cl2 or C-60. The nature of the pendant substituents (naphthalen-2-ylmethyl, benzyl, or ethyl) around the rim of the bowl dictates the formation of a 1:1 (bowl host-C-60 guest) or 2:1 (capsule host-C-60 guest) architecture. In CDCl3, the trimeric complexes were found to be in equilibrium with dimeric analogues. For the naphthalen-2-ylmethyl-substituted host, NMR spectroscopic titration data confirmed a 1:1 host-C-60 guest complex in 1,2-Cl2C6D4 solution.

  DOI：

  10.1021/ja204888w
• 作为产物：
  描述：

  nickel(II) chloride hexahydrate 、 3-苄氧基-2-羟基苯甲醛 、 巯基乙胺 在 (C₂H₅)3N 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Metallohosts with a Heart of Carbon

  摘要：

  Single-crystal X-ray diffraction studies have confirmed that Ni3S3-based molecular bowls prepared in one-pot reactions capture either CH2Cl2 or C-60. The nature of the pendant substituents (naphthalen-2-ylmethyl, benzyl, or ethyl) around the rim of the bowl dictates the formation of a 1:1 (bowl host-C-60 guest) or 2:1 (capsule host-C-60 guest) architecture. In CDCl3, the trimeric complexes were found to be in equilibrium with dimeric analogues. For the naphthalen-2-ylmethyl-substituted host, NMR spectroscopic titration data confirmed a 1:1 host-C-60 guest complex in 1,2-Cl2C6D4 solution.

  DOI：

  10.1021/ja204888w