2,5-bis(4,4’-bis(methoxyphenyl)aminophen-4-yl)-3,4-ethylenedioxythiophene - sublimed grade, ≥99% , CAS No.1622008-73-4

CAS: 1622008-73-4 Cat. No.: B493907 Molecular Weight: 748.89

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

PTA-EDOT,H101；4,4'-(2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis[N,N-bis(4-methoxyphenyl)aniline]；

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

PTA-EDOT, H101；4, 4'-(2, 3-Dihydrothieno[3, 4-b][1, 4]dioxine-5, 7-diyl)bis[N, N-bis(4-methoxyphenyl)aniline]；

Specifications & Purity

sublimed grade, ≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772792
• Canonical Smiles: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=C4C(=C(S3)C5=CC=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OCCO4)C8=CC=C(C=C8)OC
• IUPAC Name: 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline
• InChIKey: JOJPNOVYPGLCMM-UHFFFAOYSA-N
• INCHI: 1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3
• Isomeric SMILES: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=C4C(=C(S3)C5=CC=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OCCO4)C8=CC=C(C=C8)OC
• Molecular Weight: 748.89
• Reaxy-Rn: 27052497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27052497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Para dioxins Thiophenes Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tertiary aromatic amine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Para-dioxin - Benzenoid - Heteroaromatic compound - Thiophene - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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

• Solubility: Soluble in Chloroform, THF, Toluene et al
• Molecular Weight: 748.900 g/mol
• XLogP3: 11.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 748.261 Da
• Monoisotopic Mass: 748.261 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 985.000
• 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