2,7-Ditert-butyl-5-[18-(2,7-ditert-butyl-5-carboxy-9,9-dimethylxanthen-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-9,9-dimethylxanthene-4-carboxylic acid | 155975-02-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 2,7-Ditert-butyl-5-[18-(2,7-ditert-butyl-5-carboxy-9,9-dimethylxanthen-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-9,9-dimethylxanthene-4-carboxylic acid
• CAS: 155975-02-3
• 化学式: C₇₂H₆₆N₂O₁₀
• 分子量: 1119.32
• InChiKey: PYZOXNVGNWYTIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.4
• 重原子数：
  84
• 可旋转键数：
  8
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  168
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2,7-Ditert-butyl-5-[18-(2,7-ditert-butyl-5-carboxy-9,9-dimethylxanthen-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-9,9-dimethylxanthene-4-carboxylic acid 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Convergent Functional Groups. 15. Synthetic and Structural Studies of Large and Rigid Molecular Clefts

  摘要：

  A series of highly preorganized molecular clefts were prepared from the condensation of a 4-amino-2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene-5 acid with aromatic dianhydrides. The clefts are locked in a convergent C-shape by restricted rotation about two C-(aryl)-N-(imide) bonds. The synthesis and derivatization are reported. In addition, structural information is presented including the X-ray structure of the S-isomer of naphthalene diacid 3.

  DOI：

  10.1021/ja00091a017
• 作为产物：
  描述：

  2,7-ditert-butyl-5-methoxycarbonyl-9,9-dimethylxanthene-4-carboxylic acid 在 喹啉 、 氢氧化钾 、 二苯基膦叠氮化物 、 zinc diacetate 、 三乙胺 作用下， 以 乙二醇 为溶剂， 反应 25.17h， 生成 2,7-Ditert-butyl-5-[18-(2,7-ditert-butyl-5-carboxy-9,9-dimethylxanthen-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-9,9-dimethylxanthene-4-carboxylic acid
  参考文献：
  名称：

  Convergent Functional Groups. 15. Synthetic and Structural Studies of Large and Rigid Molecular Clefts

  摘要：

  A series of highly preorganized molecular clefts were prepared from the condensation of a 4-amino-2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene-5 acid with aromatic dianhydrides. The clefts are locked in a convergent C-shape by restricted rotation about two C-(aryl)-N-(imide) bonds. The synthesis and derivatization are reported. In addition, structural information is presented including the X-ray structure of the S-isomer of naphthalene diacid 3.

  DOI：

  10.1021/ja00091a017

文献信息

• Functional groups positioned in unusual asymmetric microenvironments
  作者：Christian M. Rojas、Julius Rebek

  DOI：10.1016/s0960-894x(96)00548-3

  日期：1996.12

  Selective functionalization of a rigid, C-shaped molecular cleft containing two convergent carboxylic acid groups has led to the preparation of molecules which bear a reaction site within a well-defined asymmetric region. Copyright (C) 1996 Elsevier Science Ltd
• Convergent Functional Groups:  Intramolecular Acyl Transfer through a 34-Membered Ring
  作者：Christian M. Rojas、Julius Rebek

  DOI：10.1021/ja9733806

  日期：1998.5.1