bis{(diisopropylamino)(phenylethynyl)boryl}methane | 149575-20-2

• 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{(diisopropylamino)(phenylethynyl)boryl}methane
• CAS: 149575-20-2
• 化学式: C₂₉H₄₀B₂N₂
• 分子量: 438.272
• InChiKey: ZONHTXZRNCRTMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.93
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  二氯二茂锆 、 bis{(diisopropylamino)(phenylethynyl)boryl}methane 在 C₄H₉Li 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以39%的产率得到6,8-bis(diisopropylamino)-3,3-bis(η5-cyclopentadienyl)-2,4-diphenyl-6,8-dibora-3-zirconabicyclo{3.3.0}octa-1,4-diene
  参考文献：
  名称：

  Zirconocene-mediated cyclization of alkynyl-diborylmethanes to 1,3-diborolanes

  摘要：

  The carbon-carbon triple bond in bis[(di-alkylamino)(phenylethynyl)boryl]methanes 2a,b can be easily cyclized using zirconocene to give derivatives 3a,b of the new pentalene-like 6,8-dibora-3-zirconabicyclo[3.3.0]octa-1,4-diene, containing a zirconacyclopentadiene ring attached to a 1,3-diboracyclopentane unit. These heterocycles are characterized by NMR methods and by an X-ray structure determination of 3b. Compound 3b crystallizes from pentane in the monoclinic space group C2/c with a = 23.11(2) angstrom, b = 8.123(1) angstrom, c = 40.08(3) angstrom, beta = 97.63(6)degrees, V = 7458(8) angstrom3, and rho(calc) = 1.175 Mg/m3 for M = 659.7 g/mol and Z = 8.

  DOI：

  10.1021/om00031a009
• 作为产物：
  描述：

  6,8-bis(diisopropylamino)-3,3-bis(η5-cyclopentadienyl)-2,4-diphenyl-6,8-dibora-3-zirconabicyclo{3.3.0}octa-1,4-diene 在 C₂Cl₆ 作用下， 以 苯 为溶剂， 生成 二氯二茂锆 、 bis{(diisopropylamino)(phenylethynyl)boryl}methane
  参考文献：
  名称：

  Zirconocene-mediated cyclization of alkynyl-diborylmethanes to 1,3-diborolanes

  摘要：

  The carbon-carbon triple bond in bis[(di-alkylamino)(phenylethynyl)boryl]methanes 2a,b can be easily cyclized using zirconocene to give derivatives 3a,b of the new pentalene-like 6,8-dibora-3-zirconabicyclo[3.3.0]octa-1,4-diene, containing a zirconacyclopentadiene ring attached to a 1,3-diboracyclopentane unit. These heterocycles are characterized by NMR methods and by an X-ray structure determination of 3b. Compound 3b crystallizes from pentane in the monoclinic space group C2/c with a = 23.11(2) angstrom, b = 8.123(1) angstrom, c = 40.08(3) angstrom, beta = 97.63(6)degrees, V = 7458(8) angstrom3, and rho(calc) = 1.175 Mg/m3 for M = 659.7 g/mol and Z = 8.

  DOI：

  10.1021/om00031a009

文献信息

• Ederer, Bernd; Metzler, Nils; Noeth, Heinrich, Chemische Berichte, 1993, vol. 126, # 9, p. 2003 - 2010
  作者：Ederer, Bernd、Metzler, Nils、Noeth, Heinrich

  DOI：——

  日期：——