3DPA2FBN - ≥98% , CAS No.1403850-00-9

CAS: 1403850-00-9 Cat. No.: D463361 Formula: C₄₃H₃₀F₂N₄ Molecular Weight: 640.72 EC Number: 884-837-4

GRADE & PURITY ≥98%

Synonyms

2,4,6-Tris(diphenylamino)-3,5-difluorobenzonitrile

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Description

3DPA2FBN is cyanoarene-based donor-acceptor photocatalyst developed by the Zeitler group. While this catalyst has a balanced redox profile, allowing for its use in a variety of transformations, it stands out as the most reducing catalyst of the family.

Specifications

Synonyms

2,4,6-Tris(diphenylamino)-3,5-difluorobenzonitrile

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

Pubchem Sid

504772533

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772533

Canonical Smiles

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=C(C(=C(C(=C3F)N(C4=CC=CC=C4)C5=CC=CC=C5)F)N(C6=CC=CC=C6)C7=CC=CC=C7)C#N

IUPAC Name

3,5-difluoro-2,4,6-tris(N-phenylanilino)benzonitrile

InChIKey

VPCXVCNTHAMRBT-UHFFFAOYSA-N

INCHI

1S/C43H30F2N4/c44-39-41(47(32-19-7-1-8-20-32)33-21-9-2-10-22-33)38(31-46)42(48(34-23-11-3-12-24-34)35-25-13-4-14-26-35)40(45)43(39)49(36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H

Isomeric SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=C(C(=C(C(=C3F)N(C4=CC=CC=C4)C5=CC=CC=C5)F)N(C6=CC=CC=C6)C7=CC=CC=C7)C#N

Molecular Weight

640.72

Reaxy-Rn

31125448

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31125448&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: Benzonitriles Aniline and substituted anilines Fluorobenzenes Aryl fluorides Nitriles Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Benzonitrile - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbonitrile - Nitrile - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic 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

• Sensitivity: Light sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 280-281℃
• Molecular Weight: 640.700 g/mol
• XLogP3: 11.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 640.244 Da
• Monoisotopic Mass: 640.244 Da
• Topological Polar Surface Area: 33.500 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 918.000
• 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