3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione
基本情報
- CAS
1000623-98-2- 標準SMILES
CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1- InChIKey
MNALLGNMYJQSHP-UHFFFAOYSA-N- 分子式
- C46H70Br2N2O2S2
- 平均分子量
- 907 g/mol
- 単同位体質量
- 904.32455
名称と識別子
- 優先名称
- 3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dione
- IUPAC
- 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
- 英語名
- 2,5-Di(HD)-3,6-di(5-broMothiophen)diketopyrrolopyrrole
- 分子式
- C46H70Br2N2O2S2
- 分子量
- 907
名称と別名
1000623-98-23,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione3,6-Bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo(3,4-c)pyrrole-1,4(2H,5H)-dioneRefChem:272250890-921-13,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-C]pyrrole-1,4(2H,5H)-dioneMFCD280986641,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dionePyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dioneC46H70Br2N2O2S2
名称をさらに表示
DPP610-2BrDPP-HD-2ThBr3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-di(2'-hexyldecyl)-pyrrolo[3,4c]pyrrolo-1,4-dionePyrrolo[3,4-c]pyrrole-1,4-dione,3,6-bis(5-bromo-2-thienyl)-2-5-bis(2-hexyldecyl)-2,5-dihydro-3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione 98%
物性
構造計算による物性
- XLogP
- 18.6
- 極性表面積
- 97.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 30
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,100
物理化学的性質
- 融点
- 110 · 110-115°C
- 沸点
- 865.4 · 865.4±65.0 °C(Predicted)
- 比重(密度)
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 外見
- solid
- 酸解離定数(Pka)
- -5.29 · -5.29±0.60(Predicted)
- 色
- Dark red/purple
- InChIKey
- MNALLGNMYJQSHP-UHFFFAOYSA-N
- SMILES
- O=C1N(CC(CCCCCC)CCCCCCCC)C(C2=CC=C(Br)S2)=C3C1=C(C4=CC=C(Br)S4)N(CC(CCCCCC)CCCCCCCC)C3=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (DPP-HD-2ThBr) is a family member ofpyrrolopyrrole-dione (DPP). This monomer has been used for the synthesis ofPDPP3T, which is a low band-gap polymer semiconductorcommonly usedas i) a polymer donor material for OPV, and ii) hole-transport layer (HTL) for perovskite solar cells.
使用DDP-Br2 can be used in the fabrication of a variety of opto-electronic devices such as organic field effect transistors (OFETs), perovskite based solar cells, non-fullerene organic solar cells.
一般的な説明3,6-Bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione (DDP-Br2) belongs to the series of diketopyrrolopyrrole (DPP) based materials which show hole or ambipolar transport behavior with mobilities of charge carriers in the range of 0.1-1 cm2V-1 s-1. It has an electron deficient core that forms a low LUMO energy level which facilitates better air-stability for n-type organic semiconductors.
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