2,12,22,32-Tetraethyl-7,17,27,37-tetrapropyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol | 481631-26-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2,12,22,32-Tetraethyl-7,17,27,37-tetrapropyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol
• 英文别名: 2,12,22,32-tetraethyl-7,17,27,37-tetrapropyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol
• CAS: 481631-26-9
• 化学式: C₅₆H₇₆N₄O₈
• 分子量: 933.241
• InChiKey: IXTJHKYMXOQILP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12
• 重原子数：
  68
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  131
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  2,12,22,32-Tetraethyl-7,17,27,37-tetrapropyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol 在 盐酸 作用下， 以 水 、 正丁醇 为溶剂， 反应 4.0h， 以74%的产率得到
  参考文献：
  名称：

  Hydrogen bond-stabilised N-alkylammonium resorcinarene halide cavitands

  摘要：

  A family of hydrogen bond-stabilised N-alkylammonium resorcinarene chloride and bromide cavitands were synthesised and characterised with 1H NMR and ESI mass spectrometry. The seven compounds exhibit interestingly either self-inclusion or guest complexation in the solid state evidenced by single crystal X-ray diffraction. The four dimers show self-inclusion of the upper rim propyl chains and consist of two hydrogen-bonded resorcinarene tetracations and six halide anions, while the remaining two halide anions are located in between the dimers linking them via hydrogen bonding. Small solvent molecules such as dichloromethane, methanol, n-butanol or chloroform are complexed into the resorcinarene cavity in three 1:1 or 1:2 host-guest complexes. While included, the methanol and butanol molecules are simultaneously hydrogen bonded to the halide anion enhancing the complex formation. The complementary self-inclusion results in a nearly perfect cone conformation of the resorcinarene core in the dimers, while the host-guest complexes are much more distorted.

  DOI：

  10.1080/10610278.2010.506543
• 作为产物：
  描述：

  正丙胺 、 聚合甲醛 、 C-ethylcalix[4]resorcinarene 以 乙醇 为溶剂， 反应 24.0h， 以45%的产率得到2,12,22,32-Tetraethyl-7,17,27,37-tetrapropyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol
  参考文献：
  名称：

  Hydrogen bond-stabilised N-alkylammonium resorcinarene halide cavitands

  摘要：

  A family of hydrogen bond-stabilised N-alkylammonium resorcinarene chloride and bromide cavitands were synthesised and characterised with 1H NMR and ESI mass spectrometry. The seven compounds exhibit interestingly either self-inclusion or guest complexation in the solid state evidenced by single crystal X-ray diffraction. The four dimers show self-inclusion of the upper rim propyl chains and consist of two hydrogen-bonded resorcinarene tetracations and six halide anions, while the remaining two halide anions are located in between the dimers linking them via hydrogen bonding. Small solvent molecules such as dichloromethane, methanol, n-butanol or chloroform are complexed into the resorcinarene cavity in three 1:1 or 1:2 host-guest complexes. While included, the methanol and butanol molecules are simultaneously hydrogen bonded to the halide anion enhancing the complex formation. The complementary self-inclusion results in a nearly perfect cone conformation of the resorcinarene core in the dimers, while the host-guest complexes are much more distorted.

  DOI：

  10.1080/10610278.2010.506543

文献信息

• Hydrogen bond-stabilised <i>N</i>-alkylammonium resorcinarene halide cavitands
  作者：N. Kodiah Beyeh、Mario Cetina、Miika Löfman、Minna Luostarinen、Alexander Shivanyuk、Kari Rissanen

  DOI：10.1080/10610278.2010.506543

  日期：2010.11.1

  A family of hydrogen bond-stabilised N-alkylammonium resorcinarene chloride and bromide cavitands were synthesised and characterised with 1H NMR and ESI mass spectrometry. The seven compounds exhibit interestingly either self-inclusion or guest complexation in the solid state evidenced by single crystal X-ray diffraction. The four dimers show self-inclusion of the upper rim propyl chains and consist of two hydrogen-bonded resorcinarene tetracations and six halide anions, while the remaining two halide anions are located in between the dimers linking them via hydrogen bonding. Small solvent molecules such as dichloromethane, methanol, n-butanol or chloroform are complexed into the resorcinarene cavity in three 1:1 or 1:2 host-guest complexes. While included, the methanol and butanol molecules are simultaneously hydrogen bonded to the halide anion enhancing the complex formation. The complementary self-inclusion results in a nearly perfect cone conformation of the resorcinarene core in the dimers, while the host-guest complexes are much more distorted.