2-[6,12-Dihexyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 1391831-51-8

• 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-[6,12-Dihexyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 1391831-51-8
• 化学式: C₄₂H₅₈B₂O₄
• 分子量: 648.542
• InChiKey: CGKOJMIORJSKJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.99
• 重原子数：
  48
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[6,12-Dihexyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 在 dichloro( 1,5-cyclooctadiene)platinum(ll) 、 cesium fluoride 、 三苯基膦 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 60.5h， 以8%的产率得到
  参考文献：
  名称：

  Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag Single-Wall Carbon Nanotubes

  摘要：

  The last remaining synthetic target of finite single-wall carbon nanotube models, the zigzag nanotube, has been accomplished through bottom-up chemical synthesis. The zigzag nanotube was synthetically accessible without constructing long-sought yet elusive cyclacene structures but with a cycloarylene structure by devising its cutout positions. The persistent tubular shape was also perfected in this last model by cyclization of zigzag-shaped aromatic molecules with a synchronous topological arrangement. The crystal structure of this nanotube further revealed an entangled supramolecular assembly, which showed a novel way to align nanotube molecules by utilizing their open-end functional groups in a thread-in-bead molecular assembly.

  DOI：

  10.1021/ja305723j
• 作为产物：
  描述：

  tris[2-(4-bromophenyl)octyl]borane 在 正丁基锂 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 魔酸 、 potassium acetate 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 六氟异丙醇 、 甲苯 为溶剂， 反应 43.83h， 生成 2-[6,12-Dihexyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
  参考文献：
  名称：

  Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag Single-Wall Carbon Nanotubes

  摘要：

  The last remaining synthetic target of finite single-wall carbon nanotube models, the zigzag nanotube, has been accomplished through bottom-up chemical synthesis. The zigzag nanotube was synthetically accessible without constructing long-sought yet elusive cyclacene structures but with a cycloarylene structure by devising its cutout positions. The persistent tubular shape was also perfected in this last model by cyclization of zigzag-shaped aromatic molecules with a synchronous topological arrangement. The crystal structure of this nanotube further revealed an entangled supramolecular assembly, which showed a novel way to align nanotube molecules by utilizing their open-end functional groups in a thread-in-bead molecular assembly.

  DOI：

  10.1021/ja305723j