3,3'-(3',3''''-(perfluorocyclopent-1-ene-1,2-diyl)bis(5''-(tert-butyl)-[2,2':5',2''-terthiophene]-5,3'-diyl))bis(pentan-3-ol)

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 3,3'-(3',3''''-(perfluorocyclopent-1-ene-1,2-diyl)bis(5''-(tert-butyl)-[2,2':5',2''-terthiophene]-5,3'-diyl))bis(pentan-3-ol)
• 英文别名: 3-[5-[5-(5-Tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[5-(3-hydroxypentan-3-yl)thiophen-2-yl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-ol；3-[5-[5-(5-tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-[5-(3-hydroxypentan-3-yl)thiophen-2-yl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophen-2-yl]thiophen-2-yl]pentan-3-ol
• 化学式: C₄₇H₅₀F₆O₂S₆
• 分子量: 953.299
• InChiKey: XDNHKCKFKSINNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.6
• 重原子数：
  61
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  210
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  3,3'-(3',3''''-(perfluorocyclopent-1-ene-1,2-diyl)bis(5''-(tert-butyl)-[2,2':5',2''-terthiophene]-5,3'-diyl))bis(pentan-3-ol) 、 2-(2-(2-ethoxyethoxy)ethoxy)ethyl 4-methylbenzenesulfonate 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 3.25h， 以35%的产率得到13,13'-(3',3''''-(perfluorocyclopent-1-ene-1,2-diyl)bis(5''-(tert-butyl)-[2,2':5',2''-terthiophene]-5,3'-diyl))bis(13-methyl-3,6,9,12-tetraoxapentadecane)
  参考文献：
  名称：

  US2014/256936

  摘要：

  公开号：
• 作为产物：
  描述：

  5-(5-Tert-butylthiophen-2-yl)-3-[2-[5-(5-tert-butylthiophen-2-yl)-2-thiophen-2-ylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-thiophen-2-ylthiophene 、 3-戊酮 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.33h， 以84%的产率得到3,3'-(3',3''''-(perfluorocyclopent-1-ene-1,2-diyl)bis(5''-(tert-butyl)-[2,2':5',2''-terthiophene]-5,3'-diyl))bis(pentan-3-ol)
  参考文献：
  名称：

  US2014/256936

  摘要：

  公开号：

文献信息

• DIARYLETHENE COMPOUNDS AND USES THEREOF
  申请人：SWITCH MATERIALS, INC.

  公开号：US20160083398A1

  公开（公告）日：2016-03-24

  A compound according to Formula IA and IB, reversibly convertible under photochromic and electrochromic conditions between a ring-open isomer A and a ring-closed isomer B is provided. For substitutent groups, Z is N, O or S; each R 1 is independently selected from the group consisting of H, or halo; each R 2 is independently selected from the group consisting of H, halo, a polymer backbone, alkyl or aryl; or, when both R 2 together form —CH═CH— and form part of a polymer backbone; each R 3 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl; each R 4 is aryl; and each R 5 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl.

  本发明提供了一种按照式IA和IB的化合物，在光致变色和电致变色条件下，可在环开放异构体A和环闭合异构体B之间可逆地转化。对于取代基，Z为N、O或S；每个R1独立地选自H或卤素；每个R2独立地选自H、卤素、聚合物骨架、烷基或芳基；或者，当两个R2一起形成-CH═CH-并形成聚合物骨架的一部分时；每个R3独立地选自H、卤素、烷基、烷氧基、硫代烷基或芳基；每个R4为芳基；每个R5独立地选自H、卤素、烷基、烷氧基、硫代烷基或芳基。
• Diarylethene compounds and uses thereof
  申请人：SWITCH MATERIALS, INC.

  公开号：US10556912B2

  公开（公告）日：2020-02-11

  A compound according to Formula IA and IB, reversibly convertible under photochromic and electrochromic conditions between a ring-open isomer A and a ring-closed isomer B is provided. For substitutent groups, Z is N, O or S; each R1 is independently selected from the group consisting of H, or halo; each R2 is independently selected from the group consisting of H, halo, a polymer backbone, alkyl or aryl; or, when both R2 together form —CH═CH— and form part of a polymer backbone; each R3 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl; each R4 is aryl; and each R5 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl.

  提供了一种根据式 IA 和 IB 的化合物，该化合物在光致变色和电致变色条件下可在开环异构体 A 和闭环异构体 B 之间进行可逆转换。对于取代基，Z 是 N、O 或 S；每个 R1 独立地选自 H 或卤代；每个 R2 独立地选自 H、卤代、聚合物骨架、烷基或芳基；或者，当两个 R2 一起形成 -CH═CH- 并构成聚合物骨架的一部分时；每个 R3 独立地选自由 H、卤素、烷基、烷氧基、硫代烷基或芳基组成的组；每个 R4 是芳基；每个 R5 独立地选自由 H、卤素、烷基、烷氧基、硫代烷基或芳基组成的组。
• US20140256936A1
  申请人：——

  公开号：US20140256936A1

  公开（公告）日：2014-09-11
• US9227986B2
  申请人：——

  公开号：US9227986B2

  公开（公告）日：2016-01-05
• [EN] PHOTOCHROMIC AND ELECTROCHROMIC DIARYLCYCLOPENTENE DERIVATIVES AS OPTICAL FILTERS<br/>[FR] DÉRIVÉS DE DIARYLCYCLOPENTÈNE PHOTOCHROMES ET ÉLECTROCHROMES COMME FILTRES OPTIQUES
  申请人：SWITCH MATERIALS INC

  公开号：WO2013044371A1

  公开（公告）日：2013-04-04

  A compound according to Formula IA and IB, reversibly convertible under photochromic and electrochromic conditions between a ring-open isomer A and a ring-closed isomer B is provided. For substitutent groups, Z is N, O or S; each R1 is independently selected from the group consisting of H, or halo; each R2 is independently selected from the group consisting of H, halo, a polymer backbone, alkyl or aryl; or, when both R2 together form -CH=CH- and form part of a polymer backbone; each R3 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl; each R4 is aryl; and each R5 is independently selected from the group consisting of H, halo, alkyl, alkoxy, thioalkyl or aryl.