| 1251606-97-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 1251606-97-9
• 化学式: C₇₂H₁₈S
• 分子量: 915.001
• InChiKey: PZUAFYSINFAHLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.45
• 重原子数：
  73.0
• 可旋转键数：
  6.0
• 环数：
  34.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  N'-(1-(5-ethylthiophen-2-yl)hexylidene)-4-methylbenzenesulfonohydrazide 、 足球烯 在 吡啶 、 sodium methylate 作用下， 以 邻二氯苯 为溶剂， 反应 2.0h， 以35%的产率得到
  参考文献：
  名称：

  Synthesis and properties of novel methanofullerenes having ethylthienyl and/or n-pentyl group for photovoltaic cells

  摘要：

  Novel methanofullerenes 3 having ethylthienyl and/or n-pentyl groups were designed and synthesized for the purpose of developing new acceptors for an organic photovoltaic cell with higher performance than that of the [6,6]-phenyl-C(61)-butylic acid methyl ester (PCBM) used as the standard acceptor. The electronic absorption spectra and cyclic voltammetry (CV) of 3, PCBM, and [6,6]-(thiophene-2-yl)-C(61)-butylic acid methyl ester (ThCBM) were measured to estimate solubility and reduction potentials as characteristics of n-type semiconductor for organic photovoltaic devices. The CV measurements revealed reversible reduction waves for all of the methanofullerenes and the first reduction potentials of the n-pentyl-substituted 1-(5-ethylthiophene-2-yl)-[6,6]-methanofullerene[60] (3b) and 1-phenyl-[6,6]-methanofullerene-[60] (3c) were negatively shifted compared to those of the corresponding terminal methyl ester-substituted homologues (3a and PCBM). The performances of photovoltaic devices consisting of 3b and 3c were slightly higher than those of PCBM. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.06.089