2,3,6,7,10,11,14,15,18,19,22,23-dodecabutoxytrinaphtho[1,2,3,4-fgh:1',2',3',4'-pqr:1'',2'',3'',4''-za1b1]trinaphthylene | 1569689-46-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 2,3,6,7,10,11,14,15,18,19,22,23-dodecabutoxytrinaphtho[1,2,3,4-fgh:1',2',3',4'-pqr:1'',2'',3'',4''-za1b1]trinaphthylene
• CAS: 1569689-46-8
• 化学式: C₉₆H₁₂₀O₁₂
• 分子量: 1466.0
• InChiKey: IWMRMZLPCKTNLY-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C
• 密度：
  1.134±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  27.99
• 重原子数：
  108.0
• 可旋转键数：
  48.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  110.76
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  1,3,5-tri((3,4-dibutoxy)phenylmethyl)benzene 、 3,4-dibutoxybenzaldehyde 在 iron(III) chloride 、 乙酸酐 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 以94%的产率得到2,3,6,7,10,11,14,15,18,19,22,23-dodecabutoxytrinaphtho[1,2,3,4-fgh:1',2',3',4'-pqr:1'',2'',3'',4''-za1b1]trinaphthylene
  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