Hexyl 4-[7-(4-hexoxycarbonyl-2,6-dihydroxyphenyl)pyren-2-yl]-3,5-dihydroxybenzoate | 1451208-44-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: Hexyl 4-[7-(4-hexoxycarbonyl-2,6-dihydroxyphenyl)pyren-2-yl]-3,5-dihydroxybenzoate
• 英文别名: hexyl 4-[7-(4-hexoxycarbonyl-2,6-dihydroxyphenyl)pyren-2-yl]-3,5-dihydroxybenzoate
• CAS: 1451208-44-8
• 化学式: C₄₂H₄₂O₈
• 分子量: 674.791
• InChiKey: XDOJUNYKULAWQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  50
• 可旋转键数：
  16
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  134
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  三氟甲磺酸酐 、 Hexyl 4-[7-(4-hexoxycarbonyl-2,6-dihydroxyphenyl)pyren-2-yl]-3,5-dihydroxybenzoate 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 以74%的产率得到
  参考文献：
  名称：

  Fusion at the Non-K-Region of Pyrene: An Alternative Strategy To Extend the π-Conjugated Plane of Pyrene

  摘要：

  A large fused pyrene derivative TTTP was facilely developed through fusion at the non-K-region of pyrene, which represents the first example of extending such a pi-conjugated plane at its non-K-region. The investigation of its photophysical properties and other characterizations indicated that TTTP exhibited strong aggregation behaviors and self-assembled into highly ordered one-dimensional nanowires due to its large pi-conjugated plane.

  DOI：

  10.1021/ol401904n
• 作为产物：
  描述：

  2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrene 、 Hexyl 3,5-dihydroxy-4-iodobenzoate 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium hydrogencarbonate 、 三环己基膦 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 36.0h， 以64%的产率得到Hexyl 4-[7-(4-hexoxycarbonyl-2,6-dihydroxyphenyl)pyren-2-yl]-3,5-dihydroxybenzoate
  参考文献：
  名称：

  Fusion at the Non-K-Region of Pyrene: An Alternative Strategy To Extend the π-Conjugated Plane of Pyrene

  摘要：

  A large fused pyrene derivative TTTP was facilely developed through fusion at the non-K-region of pyrene, which represents the first example of extending such a pi-conjugated plane at its non-K-region. The investigation of its photophysical properties and other characterizations indicated that TTTP exhibited strong aggregation behaviors and self-assembled into highly ordered one-dimensional nanowires due to its large pi-conjugated plane.

  DOI：

  10.1021/ol401904n