6,15-(1',2'-benzeno)-1,4-epoxy-1,4,6,15-tetrahydro-5,16-dimethoxy-9,12-dioctylhexacene | 402489-09-2

• 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: 6,15-(1',2'-benzeno)-1,4-epoxy-1,4,6,15-tetrahydro-5,16-dimethoxy-9,12-dioctylhexacene
• CAS: 402489-09-2
• 化学式: C₅₀H₅₆O₃
• 分子量: 704.993
• InChiKey: RAPGBRNNBKCFCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.49
• 重原子数：
  53.0
• 可旋转键数：
  16.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  27.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  呋喃 、 5,14-(1',2'-benzeno)-2,3-dibromo-5,14-dihydro-1,4-dimethoxy-8,11-dioctylpentacene 在 苯基锂 作用下， 以 四氢呋喃 为溶剂， 以72%的产率得到6,15-(1',2'-benzeno)-1,4-epoxy-1,4,6,15-tetrahydro-5,16-dimethoxy-9,12-dioctylhexacene
  参考文献：
  名称：

  Perpendicular Organization of Macromolecules:  Synthesis and Alignment Studies of a Soluble Poly(iptycene)

  摘要：

  We describe herein a polymeric material that prefers to align perpendicular to a stretch-aligned polymer host in the solid state. Poly(iptycene) poly-1 was synthesized from monomer 1 under hyperbaric techniques via a Diels-Alder polymerization. Polarized excitation spectra of the anthracene end groups in this material in a stretch-aligned, solution-cast poly(vinyl chloride) (PVC) film showed that the poly(iptycene) prefers to align normal (counter aspect ratio) to the stretching direction of the PVC. This is explained by a "threading" mechanism, whereby the PVC intercalates through the internal free volume presented by poly-1, similar to effects observed in small molecule iptycenes under similar conditions.

  DOI：

  10.1021/ja056241u