hexakis(4-cyanophenyl)benzene

• 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: hexakis(4-cyanophenyl)benzene
• 英文别名: 4-[2,3,4,5,6-Pentakis(4-cyanophenyl)phenyl]benzonitrile；4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
• 化学式: C₄₈H₂₄N₆
• 分子量: 684.759
• InChiKey: RJTXRQPUBHKCLU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10
• 重原子数：
  54
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  143
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  二聚氰胺 、 hexakis(4-cyanophenyl)benzene 在 氢氧化钾 作用下， 以 乙二醇甲醚 为溶剂， 反应 15.0h， 以85%的产率得到hexakis[4-(2,4-diamino-1,3,5-triazin-6-yl)phenyl]benzene
  参考文献：
  名称：

  Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds

  摘要：

  Hexakis[4-(2,4-diamino-1,3,5-triazin-6-yl)phenyl]benzene (4) incorporates a disc-shaped hexaphenylbenzene core and six peripheral diaminotriazine groups that can engage in hydrogen bonding according to established motifs. Under all conditions examined, compound 4 crystallizes as planned to give closely related noninterpenetrated three-dimensional networks built from sheets in which each molecule has six hydrogen-bonded neighbors. In the structure of compound 4, the number of hydrogen bonds per molecule and the percentage of volume accessible to guests approach the highest values so far observed in molecular networks. Analogue 5 (which has the same hexaphenylbenzene core but only four diaminotriazine groups at the 1,2,4,5-positions) and analogue 7 (in which the two unsubstituted phenyl groups of compound 5 are replaced by methyl groups) crystallize according to a closely similar pattern. Analogues with flatter pentaphenylbenzene or tetraphenylbenzene cores crystallize differently, underscoring the importance of maintaining a consistent molecular shape in attempts to engineer crystals with predetermined properties.

  DOI：

  10.1021/ja067571x
• 作为产物：
  描述：

  4,4’-二氰基二苯乙烯 在 dicobalt octacarbonyl 作用下， 以 1,4-二氧六环 为溶剂， 反应 18.0h， 以80%的产率得到hexakis(4-cyanophenyl)benzene
  参考文献：
  名称：

  六（4-官能化的苯基）苯和六[[（4-（4'-官能化的苯基乙炔基）苯基]苯被定向到宿主分子的客体包容网络的合成。

  摘要：

  各种类型的六（4-官能-苯基）的合成苯1个六[4-（4'-官能-苯基乙炔基）苯基]苯2由diarylacetylenes的钴催化的环化三聚和通过的Sonogashira偶联反应1E与分别描述了芳基乙炔。X射线晶体学分析表明，宿主1e或2f分别通过独特的I··I或CH···O C相互作用形成了二维网络。

  DOI：

  10.1021/jo048521i

文献信息

• LIGHT EMITTING DEVICE CONTAINING PHOSPHORESCENT COMPLEX
  申请人：Global OLED Technology LLC

  公开号：EP2041818B1

  公开（公告）日：2015-06-03
• [EN] LIGHT EMITTING DEVICE CONTAINING PHOSPHORESCENT COMPLEX<br/>[FR] DISPOSITIF ÉLECTROLUMINESCENT CONTENANT UN COMPLEXE PHOSPHORESCENT
  申请人：EASTMAN KODAK CO

  公开号：WO2008010915A2

  公开（公告）日：2008-01-24

  [EN] An OLED device comprises a cathode, an anode, and has therebetween a light emitting layer comprising a phosphorescent emitter represented by Formula (I): L_nM (I) wherein each L is a cyclometallated ligand with at least one containing a coumarin group, M is Ir or Pt, and n is 3 when M is Ir and 2 when M is Pt. The invention also comprised the compound of formula (I).
  [FR] L'invention concerne un dispositif OLED comprenant une cathode, une anode et, entre celles-ci, une couche électroluminescente renfermant un émetteur phosphorescent représenté par la formule (I): L_nM (I). Dans cette formule, chaque L est un ligand cyclométallé, l'un au moins contenant un groupe coumarine, M est Ir ou Pt, et n est 3 lorsque M est Ir et 2 lorsque M est Pt. L'invention concerne également le composé de formule (I).
• Syntheses of Hexakis(4-functionalized-phenyl)benzenes and Hexakis[4-(4‘-functionalized- phenylethynyl)phenyl]benzenes Directed to Host Molecules for Guest-Inclusion Networks
  作者：Kenji Kobayashi、Norifumi Kobayashi、Masahiro Ikuta、Bruno Therrien、Shigeru Sakamoto、Kentaro Yamaguchi

  DOI：10.1021/jo048521i

  日期：2005.1.1

  The syntheses of various types of hexakis(4-functionalized-phenyl)benzenes 1 and hexakis[4-(4‘-functionalized-phenylethynyl)phenyl]benzenes 2 by the cobalt-catalyzed cyclotrimerization of diarylacetylenes and by the Sonogashira coupling reaction of 1e with arylacetylenes, respectively, are described. X-ray crystallographic analysis showed that host 1e or 2f forms a 2-D network by unique I···I or CH···OC

  各种类型的六（4-官能-苯基）的合成苯1个六[4-（4'-官能-苯基乙炔基）苯基]苯2由diarylacetylenes的钴催化的环化三聚和通过的Sonogashira偶联反应1E与分别描述了芳基乙炔。X射线晶体学分析表明，宿主1e或2f分别通过独特的I··I或CH···O C相互作用形成了二维网络。
• Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds
  作者：Kenneth E. Maly、Eric Gagnon、Thierry Maris、James D. Wuest

  DOI：10.1021/ja067571x

  日期：2007.4.1

  Hexakis[4-(2,4-diamino-1,3,5-triazin-6-yl)phenyl]benzene (4) incorporates a disc-shaped hexaphenylbenzene core and six peripheral diaminotriazine groups that can engage in hydrogen bonding according to established motifs. Under all conditions examined, compound 4 crystallizes as planned to give closely related noninterpenetrated three-dimensional networks built from sheets in which each molecule has six hydrogen-bonded neighbors. In the structure of compound 4, the number of hydrogen bonds per molecule and the percentage of volume accessible to guests approach the highest values so far observed in molecular networks. Analogue 5 (which has the same hexaphenylbenzene core but only four diaminotriazine groups at the 1,2,4,5-positions) and analogue 7 (in which the two unsubstituted phenyl groups of compound 5 are replaced by methyl groups) crystallize according to a closely similar pattern. Analogues with flatter pentaphenylbenzene or tetraphenylbenzene cores crystallize differently, underscoring the importance of maintaining a consistent molecular shape in attempts to engineer crystals with predetermined properties.