2,6-Bis(trimethylstannyl)-4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene - ≥99.5%(HPLC) , CAS No.1160823-78-8

CAS: 1160823-78-8 Cat. No.: B475037 Molecular Weight: 772.32 EC Number: 806-410-3

GRADE & PURITY ≥99.5%(HPLC)

Synonyms

(4,8-Bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane) | [4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b inverted exclamation mark ]dithiophene-2,6-diyl]bis(trimethylstannane) | {4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b'

Storage

Room temperature

Overview

Description

Synthesis of polymers for high power conversion efficiency (PCE) organic solar cells and OFETs

Specifications

Synonyms

(4, 8-Bis((2-ethylhexyl)oxy)benzo[1, 2-b:4, 5-b']dithiophene-2, 6-diyl)bis(trimethylstannane) | [4, 8-Bis[(2-ethylhexyl)oxy]benzo[1, 2-b:4, 5-b inverted exclamation mark ]dithiophene-2, 6-diyl]bis(trimethylstannane) | {4, 8-Bis[(2-ethylhexyl)oxy]benzo[1, 2-b:4, 5-b'

Specifications & Purity

≥99.5%(HPLC)

Storage

Room temperature

Purity

≥99.5%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CC)CCCC)[Sn](C)(C)C
• IUPAC Name: [4,8-bis(2-ethylhexoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
• InChIKey: XXMOZDBOAIICDA-UHFFFAOYSA-N
• INCHI: 1S/C26H36O2S2.6CH3.2Sn/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3
• Isomeric SMILES: CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CC)CCCC)[Sn](C)(C)C
• Molecular Weight: 772.32
• Reaxy-Rn: 19507746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19507746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Phenol ethers 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Metal aryls Heteroaromatic compounds Trialkyltins Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - Metal aryl - Benzenoid - Heteroaromatic compound - Thiophene - Trialkyltin - Ether - Organic oxygen compound - Organotin compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 75 °C
• Molecular Weight: 772.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 772.16 Da
• Monoisotopic Mass: 774.161 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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