4,5,17,18,30,31-Hexabutoxy-10,23,44-trithiatridecacyclo[32.6.5.02,7.08,39.09,13.014,38.015,20.021,37.022,26.027,36.028,33.035,40.041,45]pentatetraconta-1(41),2,4,6,8,11,13,15,17,19,21,24,26,28,30,32,34(45),35(40),36,38,42-henicosaene | 1569689-82-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 4,5,17,18,30,31-Hexabutoxy-10,23,44-trithiatridecacyclo[32.6.5.02,7.08,39.09,13.014,38.015,20.021,37.022,26.027,36.028,33.035,40.041,45]pentatetraconta-1(41),2,4,6,8,11,13,15,17,19,21,24,26,28,30,32,34(45),35(40),36,38,42-henicosaene
• CAS: 1569689-82-2
• 化学式: C₆₆H₆₆O₆S₃
• 分子量: 1051.44
• InChiKey: HQSHZQAHKHFSDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.6
• 重原子数：
  75
• 可旋转键数：
  24
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  140
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-噻吩甲醛 、 1,3,5-tri((3,4-dibutoxy)phenylmethyl)benzene 在 iron(III) chloride 、 乙酸酐 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 以49%的产率得到4,5,17,18,30,31-Hexabutoxy-10,23,44-trithiatridecacyclo[32.6.5.02,7.08,39.09,13.014,38.015,20.021,37.022,26.027,36.028,33.035,40.041,45]pentatetraconta-1(41),2,4,6,8,11,13,15,17,19,21,24,26,28,30,32,34(45),35(40),36,38,42-henicosaene
  参考文献：
  名称：

  Facile Bottom-Up Synthesis of Coronene-based 3-Fold Symmetrical and Highly Substituted Nanographenes from Simple Aromatics

  摘要：

  A facile and efficient self-sorting assemble (CSA) strategy has been paved for bottom-up construction of the 3-fold symmetrical and highly substituted hexa-cata-hexabenzocoronenes (c-HBCs), the trithieno analogues, and larger disc-shaped PAHs from simple chemicals using benzylic carbons as tenon joints and a novel FeCl3-mediated AAA process as a key step. The structures of the as-prepared c-HBCs and related NGs were clearly identified by spectral analyses and X-ray crystallographic studies. Moreover, these can be envisaged to serve as new launching platforms for the construction of larger and more complex g-conjugated molecules and supramolecular architectures because of the modifiable and symmetrical decorations.

  DOI：

  10.1021/ja413018f