17-[4-[4-(16,18-Dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | 137094-09-8

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: 17-[4-[4-(16,18-Dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• CAS: 137094-09-8
• 化学式: C₄₈H₃₂N₂O₄
• 分子量: 700.793
• InChiKey: UDMOWOFTEMLDHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  54
• 可旋转键数：
  3
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  74.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  dibenzobarallene 、 联苯胺 以 N,N-二甲基甲酰胺 为溶剂， 以86.5%的产率得到17-[4-[4-(16,18-Dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
  参考文献：
  名称：

  Modular design of hosts involving a rigid succinimide framework and N-bonded lateral groups. Crystalline inclusion properties and crystal structures of inclusion compounds with dioxane, methanol, and DMF

  摘要：

  A series of crystalline host molecules comprising a characteristic 9,10-ethanoanthracene-11,12-dicarboxamide framework have been synthesized and studied with regard to their inclusion behavior. They follow a new design concept which is to convert a given molecule, presently of amine, aminophenol, amino alcohol, or amino acid type, by addition of a so-called "clathratogenic group" (inclusion promoting group) into a crystalline host. These hosts form crystalline inclusion compounds with a variety of uncharged organic molecules ranging from protic dipolar to rather apolar compounds (103 different inclusion species). Inclusion formation and binding modes depend on the structural features of the hosts, i.e., the type of functional groups, their number, and geometric factors. X-ray crystal structures of three inclusion species are reported: 1.dioxane (1:1) [P2(1)/n, a = 11.9757 (4) angstrom, b = 9.8442 (3) angstrom, c = 16.2371 (5) angstrom, beta = 109.196 (4)-degrees, Z = 4], 23.MeOH (1:1) [Pbca, a = 8.532 (1) angstrom, b = 18.865 (1) angstrom, c = 24.074 (2) angstrom, Z = 8], 24.DMF (1:1) [P2(1)/a, a = 15.217 (1) angstrom, b = 11.445 (1) angstrom, c = 26.685 (2) angstrom, beta = 106.15 (1)-degrees, Z = 8]. They show the compounds to be typical coordinatoclathrates with hydrogen bond interactions between host and guest. In the crystals of 1.dioxane (1:1), hydrophobically aggregated host molecules form rectangular cages, each with space enough for two H bonded guests. In 23.MeOH (1:1), the guest acts both as donor and acceptor in H bonds, resulting in endless H bonded chains of alternating host and guest molecules. The finite 1:1 host-guest associates in 24.DMF (1:1) are held together by characteristic O-H...O(C) and possibly als by (C)H...O-type interactions.

  DOI：

  10.1021/jo00026a018

文献信息

• Modular design of hosts involving a rigid succinimide framework and N-bonded lateral groups. Crystalline inclusion properties and crystal structures of inclusion compounds with dioxane, methanol, and DMF
  作者：Edwin Weber、Stephan Finge、Ingeborg Csoeregh

  DOI：10.1021/jo00026a018

  日期：1991.12

  A series of crystalline host molecules comprising a characteristic 9,10-ethanoanthracene-11,12-dicarboxamide framework have been synthesized and studied with regard to their inclusion behavior. They follow a new design concept which is to convert a given molecule, presently of amine, aminophenol, amino alcohol, or amino acid type, by addition of a so-called "clathratogenic group" (inclusion promoting group) into a crystalline host. These hosts form crystalline inclusion compounds with a variety of uncharged organic molecules ranging from protic dipolar to rather apolar compounds (103 different inclusion species). Inclusion formation and binding modes depend on the structural features of the hosts, i.e., the type of functional groups, their number, and geometric factors. X-ray crystal structures of three inclusion species are reported: 1.dioxane (1:1) [P2(1)/n, a = 11.9757 (4) angstrom, b = 9.8442 (3) angstrom, c = 16.2371 (5) angstrom, beta = 109.196 (4)-degrees, Z = 4], 23.MeOH (1:1) [Pbca, a = 8.532 (1) angstrom, b = 18.865 (1) angstrom, c = 24.074 (2) angstrom, Z = 8], 24.DMF (1:1) [P2(1)/a, a = 15.217 (1) angstrom, b = 11.445 (1) angstrom, c = 26.685 (2) angstrom, beta = 106.15 (1)-degrees, Z = 8]. They show the compounds to be typical coordinatoclathrates with hydrogen bond interactions between host and guest. In the crystals of 1.dioxane (1:1), hydrophobically aggregated host molecules form rectangular cages, each with space enough for two H bonded guests. In 23.MeOH (1:1), the guest acts both as donor and acceptor in H bonds, resulting in endless H bonded chains of alternating host and guest molecules. The finite 1:1 host-guest associates in 24.DMF (1:1) are held together by characteristic O-H...O(C) and possibly als by (C)H...O-type interactions.