5,11,17,23-tetrakis(N'-(p-methyl-phenyl)ureido)-25,26,27,28-tetramethoxythiacalix[4]arene | 1418220-29-7

• 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: 5,11,17,23-tetrakis(N'-(p-methyl-phenyl)ureido)-25,26,27,28-tetramethoxythiacalix[4]arene
• 英文别名: N-(4-methylphenyl)-N'-[11,17,23-tris[[hydroxy-(4-methylanilino)methylidene]amino]-25,26,27,28-tetramethoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]carbamimidic acid
• CAS: 1418220-29-7
• 化学式: C₆₀H₅₆N₈O₈S₄
• 分子量: 1145.42
• InChiKey: REXUBZKMOBUMOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14
• 重原子数：
  80
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  317
• 氢给体数：
  8
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  5,11,17,23-tetranitro-25,26,27,28-tetrahydroxythiacalix[4]arene 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醚 、 二氯甲烷 、 氯仿 、 乙酸乙酯 为溶剂， 反应 360.0h， 生成 5,11,17,23-tetrakis(N'-(p-methyl-phenyl)ureido)-25,26,27,28-tetramethoxythiacalix[4]arene
  参考文献：
  名称：

  Self-assembly of 5,11,17,23-tetranitro-25,26,27,28-tetramethoxythiacalix[4]arene with neutral molecules and its use for anion recognition

  摘要：

  Methylation of 5,11,17,23-tetranitrothiacalix[H]arene with diazomethane leads to the tetramethoxy derivative, which was studied using single-crystal X-ray crystallography. It revealed that this compound, albeit in the 1,3-alternate conformation, can form the inclusion complexes with various solvent molecules possessing acidic methyl groups (ethyl acetate, nitromethane, acetone, acetonitrile) and creates interesting infinite channels filled with solvent molecules. The subsequent transformation of nitro groups into the ureido moieties gave receptors capable of anion recognition even in a highly HB-competitive solvent like DMSO. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.10.101

文献信息

• Self-assembly of 5,11,17,23-tetranitro-25,26,27,28-tetramethoxythiacalix[4]arene with neutral molecules and its use for anion recognition
  作者：Michaela Mačková、Michal Himl、Jan Budka、Michaela Pojarová、Ivana Císařová、Václav Eigner、Petra Cuřínová、Hana Dvořáková、Pavel Lhoták

  DOI：10.1016/j.tet.2012.10.101

  日期：2013.1

  Methylation of 5,11,17,23-tetranitrothiacalix[H]arene with diazomethane leads to the tetramethoxy derivative, which was studied using single-crystal X-ray crystallography. It revealed that this compound, albeit in the 1,3-alternate conformation, can form the inclusion complexes with various solvent molecules possessing acidic methyl groups (ethyl acetate, nitromethane, acetone, acetonitrile) and creates interesting infinite channels filled with solvent molecules. The subsequent transformation of nitro groups into the ureido moieties gave receptors capable of anion recognition even in a highly HB-competitive solvent like DMSO. (C) 2012 Elsevier Ltd. All rights reserved.