(4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane) - ≥97% , CAS No.1514905-25-9

CAS: 1514905-25-9 Cat. No.: B587364 Molecular Weight: 940.55 EC Number: 890-451-7

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504773519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773519
• Canonical Smiles: CCCCC(CC)CC1=C(C=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CC(CC)CCCC)F)[Sn](C)(C)C)F
• IUPAC Name: [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
• InChIKey: JAEGDDGOGVSXLM-UHFFFAOYSA-N
• INCHI: 1S/C34H38F2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3
• Molecular Weight: 940.55
• Reaxy-Rn: 35734653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35734653&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: Metal aryls Benzenoids Thiophenes Heteroaromatic compounds Dihydrothiophenes Thioenol ethers Vinyl fluorides Sulfenyl compounds Fluoroalkenes Organotin compounds Organofluorides Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Metal aryl - Benzenoid - Heteroaromatic compound - Thiophene - 2,3-dihydrothiophene - Thioenolether - Fluoroalkene - Haloalkene - Sulfenyl compound - Vinyl halide - Vinyl fluoride - Hydrocarbon derivative - Organic salt - Organotin compound - Organosulfur compound - Organometallic compound - Organofluoride - Organic post-transition metal moeity - Organohalogen compound - 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

• Molecular Weight: 940.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 16
• Exact Mass: 940.127 Da
• Monoisotopic Mass: 942.128 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 927.000
• 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

XLogP3