8,9-benzo(15-crown-5)-7,10-di(toluene-p-sulfonyl)-7,10-diaza-4,13-dioxahexa-decane-1,16-diol | 223524-66-1

• 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: 8,9-benzo(15-crown-5)-7,10-di(toluene-p-sulfonyl)-7,10-diaza-4,13-dioxahexa-decane-1,16-diol
• 英文别名: N-[2-(2-hydroxyethoxy)ethyl]-N-[18-[2-(2-hydroxyethoxy)ethyl-(4-methylphenyl)sulfonylamino]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl]-4-methylbenzenesulfonamide
• CAS: 223524-66-1
• 化学式: C₃₆H₅₀N₂O₁₃S₂
• 分子量: 782.931
• InChiKey: LMKIPWAKNDWBFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.53
• 重原子数：
  53.0
• 可旋转键数：
  16.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  179.83
• 氢给体数：
  2.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  8,9-benzo(15-crown-5)-7,10-di(toluene-p-sulfonyl)-7,10-diaza-4,13-dioxahexa-decane-1,16-diol 在 吡啶 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 103.0h， 生成 20,21-dicyano-8,11-di(toluene-p-sulfonyl)-1,2,3,4,5,6,7,8,11,12,13,14,15,16,17,18-hexadecahydro-9,10-benzo(15-crown-5)-23,24-benzo-2,5,14,17-tetraoxa-8,11-diazacyclodicontine
  参考文献：
  名称：

  Synthesis and Characterization of a Novel Diloop Macrocycle Substituted Phthalocyanine.

  摘要：

  The novel metal-free and nickel phthalocyanines substituted peripherally with four 20-membered diazatetraoxa macrocycles each attached to a 15-membered crown ether moieties, have been synthesized in a multi-step reaction sequence. N-Tosylated derivatives are soluble in common organic solvents. The new compounds have been characterized by elemental analyses and by mass, IR, H-1 and C-13 NMR and UV-VIS spectroscopies.

  DOI：

  10.3891/acta.chem.scand.53-0247
• 作为产物：
  描述：

  2-氯乙氧基乙醇 、 N,N'-di(toluene-p-sulfonyl)-(4',5'-diaminobenzo<15-crown-5>) 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以76.5%的产率得到8,9-benzo(15-crown-5)-7,10-di(toluene-p-sulfonyl)-7,10-diaza-4,13-dioxahexa-decane-1,16-diol
  参考文献：
  名称：

  Synthesis and Characterization of a Novel Diloop Macrocycle Substituted Phthalocyanine.

  摘要：

  The novel metal-free and nickel phthalocyanines substituted peripherally with four 20-membered diazatetraoxa macrocycles each attached to a 15-membered crown ether moieties, have been synthesized in a multi-step reaction sequence. N-Tosylated derivatives are soluble in common organic solvents. The new compounds have been characterized by elemental analyses and by mass, IR, H-1 and C-13 NMR and UV-VIS spectroscopies.

  DOI：

  10.3891/acta.chem.scand.53-0247