4,4',4"-Tris(N-(naphthalen-1-yl)-N-phenyl-amino)triphenylamine - sublimed grade, ≥99%(HPLC) , CAS No.185690-39-5

CAS: 185690-39-5 Cat. No.: T289980 EC Number: 964-088-0 PubChem CID: 16184078

GRADE & PURITY Sublimed grade, ≥99%(HPLC)

Synonyms

185690-39-5|497182-61-3|Tris[4-(1-naphthylphenylamino)phenyl]amine|1-TNATA|TRIS(4-((1-NAPHTHYL)PHENYLAMINO)PHENYL)AMINE|4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine|4,4',4''-tris(n-(1-naphthyl)-n-phenyl

Storage

Room temperature

Specifications

Synonyms

185690-39-5 | 497182-61-3 | Tris[4-(1-naphthylphenylamino)phenyl]amine | 1-TNATA | TRIS(4-((1-NAPHTHYL)PHENYLAMINO)PHENYL)AMINE | 4-N-naphthalen-1-yl-1-N, 1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1, 4-diamine | 4, 4', 4''-tris(n-(1-naphthyl)-n-phenyl

Specifications & Purity

sublimed grade, ≥99%(HPLC)

Storage

Room temperature

Grade

Sublimed grade

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC6=CC=CC=C65)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC1=CC=CC=C19)C1=CC=CC2=CC=CC=C21
• IUPAC Name: 4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
• InChIKey: CRHRWHRNQKPUPO-UHFFFAOYSA-N
• INCHI: 1S/C66H48N4/c1-4-25-52(26-5-1)68(64-34-16-22-49-19-10-13-31-61(49)64)58-43-37-55(38-44-58)67(56-39-45-59(46-40-56)69(53-27-6-2-7-28-53)65-35-17-23-50-20-11-14-32-62(50)65)57-41-47-60(48-42-57)70(54-29-8-3-9-30-54)66-36-18-24-51-21-12-15-33-63(51)66/h1-48H
• Isomeric SMILES: C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC6=CC=CC=C65)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC1=CC=CC=C19)C1=CC=CC2=CC=CC=C21
• PubChem CID: 16184078

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: Naphthalenes Aniline and substituted anilines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tertiary aromatic amine - Naphthalene - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Aromatic homopolycyclic 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

• Molecular Weight: 897.100 g/mol
• XLogP3: 18.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 896.388 Da
• Monoisotopic Mass: 896.388 Da
• Topological Polar Surface Area: 13.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 1360.000
• 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