| 946065-55-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 946065-55-0
• 化学式: C₂₉H₂₆O₂
• 分子量: 406.524
• InChiKey: LAEGVLQXZCDPEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.42
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 氯化亚砜 作用下， 以 氯仿 为溶剂， 反应 10.5h， 以2.2 g的产率得到9,9-bis(4-(chloromethyl)benzyl)-9H-fluorene
  参考文献：
  名称：

  Convergent Synthesis of Alternating Fluorene-p-xylene Oligomers and Delineation of the (Silver) Cation-Induced Folding

  摘要：

  Convergent synthetic routes for the preparation of hitherto unknown fluorene-p-xylene oligomers (containing up to 10 fluorene moieties) from readily available starting materials are described. The conformationally adaptable monomeric receptor (which is made of a pair of fluorene and one p-xylene ring, i.e., Z1 undergoes a simple C-C bond rotation in the presence of silver cations to produce a pi-prismand-like receptor which binds a single silver cation with remarkable efficiency (i.e., K approximate to 15 000 M-1). The data on H-1 NMR spectroscopic titrations with Ag+ together with the density functional theory and AM1 calculations allows us to establish that various oligomers of Z1(i. e... Z2-Z9) also undergo ready folding into the structures that contain multiple pi-prismand-like receptor sites in the presence of silver cations. The multiple cavities in Z3-Z9 accommodate a single silver cation per cavity with efficiency similar to that of Z1.

  DOI：

  10.1021/ja0687522
• 作为产物：
  描述：

  4-(溴甲基)苯甲酸乙酯 在 sodium hydroxide 、 lithium aluminium tetrahydride 、 四丁基溴化铵 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  Convergent Synthesis of Alternating Fluorene-p-xylene Oligomers and Delineation of the (Silver) Cation-Induced Folding

  摘要：

  Convergent synthetic routes for the preparation of hitherto unknown fluorene-p-xylene oligomers (containing up to 10 fluorene moieties) from readily available starting materials are described. The conformationally adaptable monomeric receptor (which is made of a pair of fluorene and one p-xylene ring, i.e., Z1 undergoes a simple C-C bond rotation in the presence of silver cations to produce a pi-prismand-like receptor which binds a single silver cation with remarkable efficiency (i.e., K approximate to 15 000 M-1). The data on H-1 NMR spectroscopic titrations with Ag+ together with the density functional theory and AM1 calculations allows us to establish that various oligomers of Z1(i. e... Z2-Z9) also undergo ready folding into the structures that contain multiple pi-prismand-like receptor sites in the presence of silver cations. The multiple cavities in Z3-Z9 accommodate a single silver cation per cavity with efficiency similar to that of Z1.

  DOI：

  10.1021/ja0687522