5,11-Bis(triethylsilylethynyl)anthradithiophene,mixture of syn & anti isomers - ≥99%(NMR) , CAS No.851817-11-3

CAS: 851817-11-3 Cat. No.: T290247 PubChem CID: 59204158

Synonyms

anti isomers | TES-ADT | [Anthra[2,3-b:6,7-b']bisthiene-5,11-diyldi(ethyne-2,1-diyl)]bis(triethylsilane) | starbld0001850 | 5,11-Bis(triethylsilylethynyl)anthradithiophene,mixture of syn & | 5,11-Bis(triethylsilylethynyl)anthradithiophene | triethyl-[2-[1

Storage

Room temperature

Specifications

Sinónimos

anti isomers | TES-ADT | [Anthra[2, 3-b:6, 7-b']bisthiene-5, 11-diyldi(ethyne-2, 1-diyl)]bis(triethylsilane) | starbld0001850 | 5, 11-Bis(triethylsilylethynyl)anthradithiophene, mixture of syn & | 5, 11-Bis(triethylsilylethynyl)anthradithiophene | triethyl-[2-[1

Especificaciones y pureza

≥99%(NMR)

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC[Si](CC)(CC)C#CC1=C2C=C3C(=CC2=C(C4=C1C=C5C=CSC5=C4)C#C[Si](CC)(CC)CC)C=CS3
• IUPAC Name: triethyl-[2-[12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl]silane
• InChIKey: NYBWUHOMYZZKOR-UHFFFAOYSA-N
• INCHI: 1S/C34H38S2Si2/c1-7-37(8-2,9-3)19-15-27-29-21-25-13-17-36-34(25)24-32(29)28(16-20-38(10-4,11-5)12-6)30-22-26-14-18-35-33(26)23-31(27)30/h13-14,17-18,21-24H,7-12H2,1-6H3
• Isómeros SMILES: CC[Si](CC)(CC)C#CC1=C2C=C3C(=CC2=C(C4=C1C=C5C=CSC5=C4)C#C[Si](CC)(CC)CC)C=CS3
• PubChem CID: 59204158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Naphthothiophenes 1-benzothiophenes Thiophenes Heteroaromatic compounds Trialkylsilanes Organic metalloid salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Naphthothiophene - 1-benzothiophene - Benzothiophene - Heteroaromatic compound - Thiophene - Trialkylsilane - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organosilicon compound - Alkylsilane - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 567.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 566.195 Da
• Monoisotopic Mass: 566.195 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 861.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• 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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