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2,6-Diphenyldithieno[3,2-b:2',3'-d]thiophene | 881838-94-4

Product name:2,6-Diphenyldithieno[3,2-b:2',3'-d]thiophene

CAS No:881838-94-4
MF:C20H12S3
MW:348.504281044006
MDL:MFCD11215201
CID:1090212
Names and Identifiers
  • 2,6-Diphenyldithieno[3,2-b:2',3'-d]thiophene
  • 2,6-diphenyldithieno[2,3-a:2',3'-d]thiophene
  • AX8282367
  • 2,6-Diphenylbisthieno[3,2-b:2',3'-d]thiophene
  • 2,6-Diphenyldithieno[3,2-b:2′,3′-d]thiophene (ACI)
  • MDL:MFCD11215201
  • InChIKey:DHVHYUGTODNKLB-UHFFFAOYSA-N
  • Inchi:1S/C20H12S3/c1-3-7-13(8-4-1)15-11-17-19(22-15)20-18(21-17)12-16(23-20)14-9-5-2-6-10-14/h1-12H
  • SMILES:S1C2=C(SC(C3C=CC=CC=3)=C2)C2=C1C=C(C1C=CC=CC=1)S2
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 348.5g/mol
  • Surface Charge: 0
  • XLogP3: 7.1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Rotatable Bond Count: 2
  • Monoisotopic Mass: 348.010114g/mol
  • Monoisotopic Mass: 348.010114g/mol
  • Topological Polar Surface Area: 84.7Ų
  • Heavy Atom Count: 23
  • Complexity: 375
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • LogP: 7.51150
  • PSA: 84.72000
Customs Data
  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Cesium carbonate Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Toluene ,  Tetrahydrofuran ,  Water ;  8 h, reflux
Reference
Improvement of the redox stability of dithieno[3,2-b:2',3'-d]thiophene derivatives by using bulky substituents
Okada, Shinjiro; et al, Journal of Molecular Structure, 2013, 1037, 256-263

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Diethyl ether ,  Hexane ;  -78 °C; 40 min, -78 °C; -78 °C → 0 °C
1.2 Reagents: S8 ;  30 min, -78 °C; -78 °C → 0 °C; 30 min, 0 °C
1.3 Reagents: Tosyl chloride ;  30 min, 0 °C; 4 h, 0 °C → 40 °C
1.4 Reagents: Butyllithium Solvents: Hexane ;  0 °C; 30 min, 0 °C; 1 h, reflux
1.5 Reagents: Cupric chloride ;  1 h, 0 °C; 0 °C → rt; overnight, rt
2.1 Reagents: Butyllithium Solvents: Diethyl ether ,  Hexane ;  1 h, 0 °C
2.2 Reagents: Tributyltin chloride Solvents: Diethyl ether ;  30 min, 0 °C; 12 h, rt
2.3 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Toluene ;  24 h, reflux
2.4 Reagents: Water ;  rt
Reference
Functionalized dithieno[2,3-b:3',2'-d]thiophenes (DTTs) for organic thin-film transistors
Kim, Choongik; et al, Organic Electronics, 2010, 11(5), 801-813

Synthetic Circuit 3

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Diethyl ether ,  Hexane ;  1 h, 0 °C
1.2 Reagents: Tributyltin chloride Solvents: Diethyl ether ;  30 min, 0 °C; 12 h, rt
1.3 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Toluene ;  24 h, reflux
1.4 Reagents: Water ;  rt
Reference
Functionalized dithieno[2,3-b:3',2'-d]thiophenes (DTTs) for organic thin-film transistors
Kim, Choongik; et al, Organic Electronics, 2010, 11(5), 801-813

Synthetic Circuit 4

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Hexane ;  -78 °C
1.2 Reagents: S8
1.3 Reagents: Tosyl chloride
1.4 -
1.5 Reagents: Butyllithium
1.6 Reagents: Cupric chloride
2.1 Reagents: Butyllithium Solvents: Diethyl ether ,  Hexane ;  1 h, 0 °C
2.2 Reagents: Tributyltin chloride Solvents: Diethyl ether ;  30 min, 0 °C; 12 h, rt
2.3 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Toluene ;  24 h, reflux
2.4 Reagents: Water ;  rt
Reference
Functionalized dithieno[2,3-b:3',2'-d]thiophenes (DTTs) for organic thin-film transistors
Kim, Choongik; et al, Organic Electronics, 2010, 11(5), 801-813
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