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

• ChemBase ID: 139418
• Molecular Formular: C24H14S6
• Molecular Mass: 494.75796
• Monoisotopic Mass: 493.94197645
• SMILES: c1cc(sc1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cccs1
• Canonical SMILES: c1csc(c1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C24H14S6/c1-3-15(25-13-1)17-5-7-19(27-17)21-9-11-23(29-21)24-12-10-22(30-24)20-8-6-18(28-20)16-4-2-14-26-16/h1-14H
• InChIKey: KUJYDIFFRDAYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-5-(5-{5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• IUPAC Traditional name: 2-(thiophen-2-yl)-5-(5-{5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen-2-yl)thiophene
• Synonyms: 6T; Sexithiophene; α-Sexithiophene; α-六噻吩

Database IDs

• CAS Number: 88493-55-4
• MDL Number: MFCD03695488
• PubChem SID: 24881528; 162233666
• PubChem CID: 11340899

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 8.859085
• LogD (pH = 7.4): 8.859085
• Log P: 8.859085
• Molar Refractivity: 132.2148 cm^3
• Polarizability: 57.171574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 0

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 290 °C (dec.)(lit.)
• Orbital energy: HOMO 5.3 eV (opt); LUMO 3.1 eV (opt)
• Semiconductor Properties: P-type (mobility=0.075 cm2/V·s)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CCR1(1230), CD80(941), CTSK(1513), DRD2(1813), DRD3(1814), DRD4(1815), EDNRA(1909), F10(2159), F2(2147), KDR(3791), LCK(3932), LTB4R(1241), MAPK8(5599), MAPK9(5601), MLYCD(23417), MMP3(4314), MMP8(4317), MMP9(4318), PDGFRA(5156), PLA2G1B(5319), PLA2G2A(5320), TYMS(7298), UTS2R(2837)rat ... Adra1a(29412), Adra1b(24173), Adra1d(29413), Ednra(24326), Ednrb(50672), Ltb4r(59264)

Product Information

• OPV Device Performance: ITO/6T/C60/BCP/Mg:Ag1• Short-circuit current density (Jsc): 0.8 mA/cm2• Open-circuit voltage (Voc): 0.4 V• Fill Factor (FF): 0.46• Power Conversion Efficiency (PCE): 0.52 %; ITO/6T/C70/BCP/Mg:Ag1• Short-circuit current density (Jsc): 4.1 mA/cm2• Open-circuit voltage (Voc): 0.41 V• Fill Factor (FF): 0.55• Power Conversion Efficiency (PCE): 0.92 %; ITO/6T:C70 (1:5)/BCP/Mg:Ag1• Short-circuit current density (Jsc): 9.2 mA/cm2• Open-circuit voltage (Voc): 0.58 V• Fill Factor (FF): 0.45• Power Conversion Efficiency (PCE): 2.38 %
• Empirical Formula (Hill Notation): C24H14S6

DETAILS

Sigma Aldrich - 594687

Packaging
1 g in glass bottle