9,10-dibromopyrene-4,5-diolacetonide | 1422062-86-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 9,10-dibromopyrene-4,5-diolacetonide
• 英文别名: 12,13-Dibromo-4,4-dimethyl-3,5-dioxapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2(6),7(19),8,10,12,14,16-octaene；12,13-dibromo-4,4-dimethyl-3,5-dioxapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2(6),7(19),8,10,12,14,16-octaene
• CAS: 1422062-86-9
• 化学式: C₁₉H₁₂Br₂O₂
• 分子量: 432.111
• InChiKey: JVEPIWRMFKVEAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  9,10-dibromopyrene-4,5-diolacetonide 、 copper(l) cyanide 在 N-甲基吡咯烷酮 作用下， 反应 72.0h， 以48%的产率得到4,5-dicarbonitrile pyrene-9,10-diolacetonide
  参考文献：
  名称：

  Tuning the HOMO–LUMO Gap of Pyrene Effectively via Donor–Acceptor Substitution: Positions 4,5 Versus 9,10

  摘要：

  Donor and acceptor substituents were Introduced at pyrene's K-regions In order to engineer its optoelectronic properties. A study of the Influence of the substitution pattern on the frontier orbitals as well as on the molecular packing is provided. A comparison with the pure donor and acceptor substituted pyrene derivatives highlights the strong Impact of the presented donor-acceptor substitution.

  DOI：

  10.1021/ol303476g
• 作为产物：
  描述：

  2-硝基丙烷 、 9,10-dibromopyrene-4,5-dione 在 sodium carbonate 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 以61%的产率得到9,10-dibromopyrene-4,5-diolacetonide
  参考文献：
  名称：

  Tuning the HOMO–LUMO Gap of Pyrene Effectively via Donor–Acceptor Substitution: Positions 4,5 Versus 9,10

  摘要：

  Donor and acceptor substituents were Introduced at pyrene's K-regions In order to engineer its optoelectronic properties. A study of the Influence of the substitution pattern on the frontier orbitals as well as on the molecular packing is provided. A comparison with the pure donor and acceptor substituted pyrene derivatives highlights the strong Impact of the presented donor-acceptor substitution.

  DOI：

  10.1021/ol303476g