2-(5-hexylthiophen-2-yl)-5-(5-{5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene

• ChemBase编号: 141885
• 分子式: C36H38S6
• 平均质量: 663.07692
• 单一同位素质量: 662.12977722
• SMILES: CCCCCCc1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC
• InChI: InChI=1S/C36H38S6/c1-3-5-7-9-11-25-13-15-27(37-25)29-17-19-31(39-29)33-21-23-35(41-33)36-24-22-34(42-36)32-20-18-30(40-32)28-16-14-26(38-28)12-10-8-6-4-2/h13-24H,3-12H2,1-2H3
• InChIKey: QCMASTUHHXPVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hexylthiophen-2-yl)-5-(5-{5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• IUPAC传统名: 2-(5-hexylthiophen-2-yl)-5-(5-{5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• 别名: α,ω-二己基六噻吩; 5,5′′′′′-二己基-2,2′:5′,2′′:5′′,2′′′:5′′′,2′′′′:5′′′′,2′′′′′-六噻吩; DH-6T; DH6T; α,ω-Dihexylsexithiophene; 5,5′′′′′-Dihexyl-2,2′:5′,2′′:5′′,2′′′:5′′′,2′′′′:5′′′′,2′′′′′-sexithiophene

登记号

• CAS号: 151271-43-1
• MDL号: MFCD06411295
• PubChem SID: 162236118; 24882543
• PubChem CID: 15187093

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 14.596494
• LogD (pH = 7.4): 14.596494
• Log P: 14.596494
• 摩尔折射率: 188.1834 cm^3
• 极化性: 79.16134 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chlorobenzene: soluble (soluble); chloroform: slightly soluble; methylene chloride: slightly soluble
• 熔点: 280 °C (dec.)(lit.)
• 轨道能量: HOMO 5.2 eV; LUMO 2.9 eV
• 半导体性质: P-type (mobility=0.13 cm2/V·s)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• OPV Device Performance: ITO/DH6T/PC61BM/Al1• Short-circuit current density (Jsc): 0.027 mA/cm2• Open-circuit voltage (Voc): 0.18 V• Fill Factor (FF): 0.33• Power Conversion Efficiency (PCE): 0.002 %; ITO/PEDOT:PSS/DH6T/PC61BM/Al1• Short-circuit current density (Jsc): 0.04 mA/cm2• Open-circuit voltage (Voc): 0.24 V• Fill Factor (FF): 0.36• Power Conversion Efficiency (PCE): 0.004 %; ITO/PEDOT:PSS/DH6T:PC61BM (1:1)/Al1• Short-circuit current density (Jsc): 0.097 mA/cm2• Open-circuit voltage (Voc): 0.36 V• Fill Factor (FF): 0.24• Power Conversion Efficiency (PCE): 0.01 %
• Empirical Formula (Hill Notation): C36H38S6

详细说明

Sigma Aldrich - 633216

包装
500 mg in glass bottle