2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene

• ChemBase ID: 141107
• Molecular Formular: C40H58S4
• Molecular Mass: 667.14852
• Monoisotopic Mass: 666.34213586
• SMILES: CCCCCCCCCCCCc1ccsc1c1ccc(s1)c1ccc(s1)c1c(ccs1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCc1ccsc1c1ccc(s1)c1ccc(s1)c1sccc1CCCCCCCCCCCC
• InChI: InChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-29-31-41-39(33)37-27-25-35(43-37)36-26-28-38(44-36)40-34(30-32-42-40)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
• InChIKey: DZUNDTRLGXGTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
• IUPAC Traditional name: 2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
• Synonyms: 5,5′-Bis(3-dodecyl-2-thienyl)-2,2′-bithiophene; 3,3′′′-Didodecyl-2,2′:5′,2′′:5′′,2′′′-quaterthiophene; 5,5′-双(3-十二烷基-2-噻吩基)-2,2′-联噻吩; 3,3′′′-双十二烷基-2,2′:5′,2′′:5′′,2′′′-四噻吩

Database IDs

• CAS Number: 162151-09-9
• MDL Number: MFCD10567015
• PubChem SID: 162235342
• PubChem CID: 389751

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 16.82428
• LogD (pH = 7.4): 16.82428
• Log P: 16.82428
• Molar Refractivity: 199.8988 cm^3
• Polarizability: 82.0262 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-59 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C40H58S4

DETAILS

Sigma Aldrich - 691631

Application
Semiconducting oligomer (p-type), also used as monomer to prepare poly(3,3′′′-dialkyl-quaterthiophene) polymers (PQTs).1
Packaging
500 mg in glass bottle