1,20-Dibutyltetradecacyclo[18.18.18.02,19.04,17.05,10.011,16.021,38.023,36.024,29.030,35.039,56.041,54.042,47.048,53]hexapentaconta-2(19),3,5,7,9,11,13,15,17,21(38),22,24,26,28,30,32,34,36,39(56),40,42,44,46,48,50,52,54-heptacosaene | 1092921-62-4

• 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: 1,20-Dibutyltetradecacyclo[18.18.18.02,19.04,17.05,10.011,16.021,38.023,36.024,29.030,35.039,56.041,54.042,47.048,53]hexapentaconta-2(19),3,5,7,9,11,13,15,17,21(38),22,24,26,28,30,32,34,36,39(56),40,42,44,46,48,50,52,54-heptacosaene
• CAS: 1092921-62-4
• 化学式: C₆₄H₄₈
• 分子量: 817.085
• InChiKey: ZSSVGWOXXQJFTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18
• 重原子数：
  64
• 可旋转键数：
  6
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  tris(biphenyl-2,2'-diyl)zirconate (lithium(tetrahydrofuran)4)2 、 9,10-dibutyl-2,3,6,7,12,13-hexabromotriptycene 以 甲苯 为溶剂， 反应 48.0h， 以5%的产率得到1,20-Dibutyltetradecacyclo[18.18.18.02,19.04,17.05,10.011,16.021,38.023,36.024,29.030,35.039,56.041,54.042,47.048,53]hexapentaconta-2(19),3,5,7,9,11,13,15,17,21(38),22,24,26,28,30,32,34,36,39(56),40,42,44,46,48,50,52,54-heptacosaene
  参考文献：
  名称：

  A Triphenylene-Based Triptycene with Large Free Volume Synthesized by Zirconium-Mediated Biphenylation

  摘要：

  Biphenylation using (Li(THF)(4))(2)center dot Zr(biphe)(3) of hexabromotriptycenes bearing H (1-H) or Bu (1-Bu) at the bridgeheads gave triptycenes with triphenylene blades. The blades extend both perpendicular and parallel to the 3-fold axis and generate a large intramolecular free volume (IMFV) (1-H, AM1, 710 angstrom(3); cf. triptycene, AM1 71 angstrom(3)). Crystals of 1-H Could not be obtained. Triptycene 1-Bu, in which the Bu (groups fill the voids near the bridgehead, was crystalline. X-ray diffraction analysis revealed crystal packing with alternating interlocked corrugated and distorted hexagonal layers.

  DOI：

  10.1021/jo801643u

文献信息

• A Triphenylene-Based Triptycene with Large Free Volume Synthesized by Zirconium-Mediated Biphenylation
  作者：Cameron L. Hilton、Christopher R. Jamison、Hannah K. Zane、Benjamin T. King

  DOI：10.1021/jo801643u

  日期：2009.1.2

  Biphenylation using (Li(THF)(4))(2)center dot Zr(biphe)(3) of hexabromotriptycenes bearing H (1-H) or Bu (1-Bu) at the bridgeheads gave triptycenes with triphenylene blades. The blades extend both perpendicular and parallel to the 3-fold axis and generate a large intramolecular free volume (IMFV) (1-H, AM1, 710 angstrom(3); cf. triptycene, AM1 71 angstrom(3)). Crystals of 1-H Could not be obtained. Triptycene 1-Bu, in which the Bu (groups fill the voids near the bridgehead, was crystalline. X-ray diffraction analysis revealed crystal packing with alternating interlocked corrugated and distorted hexagonal layers.