bis(para-4-fluorophenylacetylene) B-Mes* B-entacene | 1309453-85-7

• 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: bis(para-4-fluorophenylacetylene) B-Mes* B-entacene
• 英文别名: 8,20-Bis[2-(4-fluorophenyl)ethynyl]-4,16-bis(2,4,6-tritert-butylphenyl)-4,16-diborapentacyclo[13.9.0.03,13.05,10.017,22]tetracosa-1(15),2,5(10),6,8,11,13,17(22),18,20,23-undecaene；8,20-bis[2-(4-fluorophenyl)ethynyl]-4,16-bis(2,4,6-tritert-butylphenyl)-4,16-diborapentacyclo[13.9.0.03,13.05,10.017,22]tetracosa-1(15),2,5(10),6,8,11,13,17(22),18,20,23-undecaene
• CAS: 1309453-85-7
• 化学式: C₇₄H₇₈B₂F₂
• 分子量: 1027.05
• InChiKey: YSNHLNGIUAMPMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.55
• 重原子数：
  78
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-氟苯乙炔 、 ((2,4,6-tri(tert-butyl)phenyl)B(C10H5Cl))2C2H2 在 XPhos 、 双(乙腈)氯化钯(II) 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 18.0h， 以100%的产率得到bis(para-4-fluorophenylacetylene) B-Mes* B-entacene
  参考文献：
  名称：

  Conjugated “B-Entacenes”: Polycyclic Aromatics Containing Two Borepin Rings

  摘要：

  The synthesis and characterization of functionalized bora-acenes (B-entacenes) where Stille and Sonogashira cross-couplings were used to attach a series of electron-donating and -withdrawing substituents is reported. Photophysical, electrochemical, and computational analyses revealed that the LUMO level can be tuned by changing the para-conjugated substituent. Furthermore, the dimethylamino-functionalized molecule exhibited intense solvatochromism due to the intramolecular charge-transfer interaction.

  DOI：

  10.1021/ol2010159

文献信息

• Conjugated “<i>B</i>-Entacenes”: Polycyclic Aromatics Containing Two Borepin Rings
  作者：Anthony Caruso、John D. Tovar

  DOI：10.1021/ol2010159

  日期：2011.6.17

  The synthesis and characterization of functionalized bora-acenes (B-entacenes) where Stille and Sonogashira cross-couplings were used to attach a series of electron-donating and -withdrawing substituents is reported. Photophysical, electrochemical, and computational analyses revealed that the LUMO level can be tuned by changing the para-conjugated substituent. Furthermore, the dimethylamino-functionalized molecule exhibited intense solvatochromism due to the intramolecular charge-transfer interaction.