1-[4-[2-[4-[2,6-Bis(4-hexanoylphenyl)phenyl]phenyl]-3-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one | 1006603-41-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-[2-[4-[2,6-Bis(4-hexanoylphenyl)phenyl]phenyl]-3-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
• 英文别名: 1-[4-[2-[4-[2,6-bis(4-hexanoylphenyl)phenyl]phenyl]-3-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
• CAS: 1006603-41-3
• 化学式: C₆₆H₇₀O₄
• 分子量: 927.279
• InChiKey: NZTGCLFHZILDPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.1
• 重原子数：
  70
• 可旋转键数：
  26
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[4-[2-[4-[2,6-Bis(4-hexanoylphenyl)phenyl]phenyl]-3-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one 在 吡啶 、 四氯化钛 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以72%的产率得到
  参考文献：
  名称：

  Duplexiphane:  A Polyaromatic Receptor Containing Two Adjoined Δ-Shaped Cavities for an Efficient Hopping of a Single Silver Cation

  摘要：

  A simple synthesis of a polyaromatic receptor (i.e., duplexiphane) containing two adjoined A-shaped cavities is accomplished via an intramolecular (double) McMurry coupling, and its structure is established by X-ray crystallography. The binding of silver cation to duplexiphane showed that it binds only a single silver cation with significantly higher efficiency (>100 times) than a model compound containing only one pi-prismand-like cavity, and the single silver cation hops intramolecularly between the two adjoined cavities in duplexiphane.

  DOI：

  10.1021/ol7026762
• 作为产物：
  描述：

  2-[4-[2-[4-[2,6-Bis[4-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-3-[4-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-pentyl-1,3-dioxane 在 盐酸 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 以2.84 g的产率得到1-[4-[2-[4-[2,6-Bis(4-hexanoylphenyl)phenyl]phenyl]-3-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
  参考文献：
  名称：

  Duplexiphane:  A Polyaromatic Receptor Containing Two Adjoined Δ-Shaped Cavities for an Efficient Hopping of a Single Silver Cation

  摘要：

  A simple synthesis of a polyaromatic receptor (i.e., duplexiphane) containing two adjoined A-shaped cavities is accomplished via an intramolecular (double) McMurry coupling, and its structure is established by X-ray crystallography. The binding of silver cation to duplexiphane showed that it binds only a single silver cation with significantly higher efficiency (>100 times) than a model compound containing only one pi-prismand-like cavity, and the single silver cation hops intramolecularly between the two adjoined cavities in duplexiphane.

  DOI：

  10.1021/ol7026762