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

• ChemBase ID: 141885
• Molecular Formular: C36H38S6
• Molecular Mass: 663.07692
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hexylthiophen-2-yl)-5-(5-{5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• IUPAC Traditional name: 2-(5-hexylthiophen-2-yl)-5-(5-{5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• Synonyms: DH-6T; DH6T; α,ω-Dihexylsexithiophene; 5,5′′′′′-Dihexyl-2,2′:5′,2′′:5′′,2′′′:5′′′,2′′′′:5′′′′,2′′′′′-sexithiophene; 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.596494
• LogD (pH = 7.4): 14.596494
• Log P: 14.596494
• Molar Refractivity: 188.1834 cm^3
• Polarizability: 79.16134 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chlorobenzene: soluble (soluble); chloroform: slightly soluble; methylene chloride: slightly soluble
• Melting Point: 280 °C (dec.)(lit.)
• Orbital energy: HOMO 5.2 eV; LUMO 2.9 eV
• Semiconductor Properties: P-type (mobility=0.13 cm2/V·s)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• 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

DETAILS

Sigma Aldrich - 633216

Packaging
500 mg in glass bottle