3,5-Bis(3,5-ditert-butylphenyl)pentacyclo[8.5.2.02,6.07,16.013,17]heptadeca-1(16),2,5,7,9,13(17),14-heptaen-4-one | 219736-70-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 3,5-Bis(3,5-ditert-butylphenyl)pentacyclo[8.5.2.02,6.07,16.013,17]heptadeca-1(16),2,5,7,9,13(17),14-heptaen-4-one
• CAS: 219736-70-6
• 化学式: C₄₅H₅₀O
• 分子量: 606.891
• InChiKey: KUBWDYDLKUSILT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  46
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  苊烯 、 3,5-Bis(3,5-ditert-butylphenyl)pentacyclo[8.5.2.02,6.07,16.013,17]heptadeca-1(16),2,5,7,9,13(17),14-heptaen-4-one 以 xylene 为溶剂， 以83%的产率得到3,15-Bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene
  参考文献：
  名称：

  Molecular machines: synthesis and characterization of two prototypes of molecular wheelbarrows

  摘要：

  Technomimetic molecules are molecules designed to imitate macroscopic objects at the molecular level, also transposing the motions that these objects are able to undergo. This article focuses on the synthesis of two polyaromatic hydrocarbons designed by analogy with macroscopic wheelbarrows. The molecular wheelbarrows are synthesized following a modular strategy based on sequential double Knoevenagel and Diels-Alder reactions. Our strategy allowed to easily vary the chemical nature of the handles, which is crucial for subsequent manipulation with an STM tip. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.05.019
• 作为产物：
  描述：

  1,2-diketopyracene 、 1,3-bis(3,5-di-tert-butyl phenyl)propan-2-one 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以90%的产率得到3,5-Bis(3,5-ditert-butylphenyl)pentacyclo[8.5.2.02,6.07,16.013,17]heptadeca-1(16),2,5,7,9,13(17),14-heptaen-4-one
  参考文献：
  名称：

  Molecular machines: synthesis and characterization of two prototypes of molecular wheelbarrows

  摘要：

  Technomimetic molecules are molecules designed to imitate macroscopic objects at the molecular level, also transposing the motions that these objects are able to undergo. This article focuses on the synthesis of two polyaromatic hydrocarbons designed by analogy with macroscopic wheelbarrows. The molecular wheelbarrows are synthesized following a modular strategy based on sequential double Knoevenagel and Diels-Alder reactions. Our strategy allowed to easily vary the chemical nature of the handles, which is crucial for subsequent manipulation with an STM tip. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.05.019

文献信息

• Technomimetic molecules: synthesis of a molecular wheelbarrow
  作者：Gorka Jimenez-Bueno、Gwénaël Rapenne

  DOI：10.1016/s0040-4039(03)01519-3

  日期：2003.8

  A molecular analog of a wheelbarrow is synthesized following a strategy based on sequential double Knoevenagel and Diels-Alder reactions. (C) 2003 Elsevier Ltd. All rights reserved.
• FUSED RING AROMATIC COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE USING SAME
  申请人：Igawa Satoshi

  公开号：US20090295279A1

  公开（公告）日：2009-12-03

  There are provided a novel fused ring aromatic compound and an organic light-emitting device which has an optical output with extremely high efficiency and luminance, and also has extremely high durability. The organic light-emitting device includes an anode, a cathode, and a layer including an organic compound interposed between the anode and the cathode, wherein the layer comprises a fused ring aromatic compound represented by the general formula (I): wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , R 10 , R 11 , R 12 , R 13 , R 14 , R 15 , and R 16 each represent, independently of one another, a hydrogen atom, an alkyl group, a substituted or unsubstituted aralkyl group, a substituted or unsubstituted aryl group, a substituted or unsubstituted heterocyclic group, a substituted amino group, or a halogen atom.
• US7960041B2
  申请人：——

  公开号：US7960041B2

  公开（公告）日：2011-06-14
• US8288017B2
  申请人：——

  公开号：US8288017B2

  公开（公告）日：2012-10-16
• [EN] FUSED RING AROMATIC COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE USING SAME<br/>[FR] COMPOSÉ AROMATIQUE À NOYAUX FUSIONNÉS ET DISPOSITIF ORGANIQUE ÉMETTANT DE LA LUMIÈRE UTILISANT CELUI-CI
  申请人：CANON KK

  公开号：WO2008111540A1

  公开（公告）日：2008-09-18

  [EN] There are provided a novel fused ring aromatic compound and an organic light-emitting device which has an optical output with extremely high efficiency and luminance, and also has extremely high durability. The organic light-emitting device includes an anode, a cathode, and a layer including an organic compound interposed between the anode and the cathode, wherein the layer comprises a fused ring aromatic compound represented by the general formula (I): (I) wherein R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R13, R14, R15, and R16 each represent, independently of one another, a hydrogen atom, an alkyl group, a substituted or unsubstituted aralkyl group, a substituted or unsubstituted aryl group, a substituted or unsubstituted heterocyclic group, a substituted amino group, or a halogen atom.
  [FR] L'invention porte sur un nouveau composé aromatique à noyaux fusionnés et sur un dispositif organique émettant de la lumière qui a un rendement optique avec un rendement et une luminance extrêmement élevés, et qui présente également une durabilité extrêmement élevée. Le dispositif organique émettant de la lumière comprend une anode, une cathode et une couche comprenant un composé organique interposé entre l'anode et la cathode. La couche comprend un composé aromatique à noyaux fusionnés représenté par la formule générale (I): (I), où R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R11, R12, R13, R14, R15, et R16 représentent chacun, indépendamment l'un de l'autre, un atome d'hydrogène, un groupe alkyle, un groupe aralkyle substitué ou non substitué, un groupe aryle substitué ou non substitué, un groupe hétérocyclique substitué ou non substitué, un groupe amino substitué ou un atome d'halogène.