B3PYMPM - sublimed grade , CAS No.925425-96-3

CAS: 925425-96-3 Cat. No.: B478486 Molecular Weight: 554.64

GRADE & PURITY Sublimed grade

Synonyms

4,6-Bis(3,5-di-3-pyridylphenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-methylpyrimidine, 4,6-Bis(3,5-di-3-pyridinylphenyl)-2-methylpyrimidine

Storage

Room temperature

Overview

Electron transport and hole blocking material in organic light emitting diodes (OLED).}

Specifications

Synonyms

4, 6-Bis(3, 5-di-3-pyridylphenyl)-2-methylpyrimidine, 4, 6-Bis(3, 5-di(pyridin-3-yl)phenyl)-2-methylpyrimidine, 4, 6-Bis(3, 5-di-3-pyridinylphenyl)-2-methylpyrimidine

Specifications & Purity

sublimed grade

Storage

Room temperature

Grade

Sublimed grade

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC(=N1)C2=CC(=CC(=C2)C3=CN=CC=C3)C4=CN=CC=C4)C5=CC(=CC(=C5)C6=CN=CC=C6)C7=CN=CC=C7
• IUPAC Name: 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine
• InChIKey: XIVCFIYEIZBYMX-UHFFFAOYSA-N
• INCHI: 1S/C37H26N6/c1-25-42-36(34-16-30(26-6-2-10-38-21-26)14-31(17-34)27-7-3-11-39-22-27)20-37(43-25)35-18-32(28-8-4-12-40-23-28)15-33(19-35)29-9-5-13-41-24-29/h2-24H,1H3
• Isomeric SMILES: CC1=NC(=CC(=N1)C2=CC(=CC(=C2)C3=CN=CC=C3)C4=CN=CC=C4)C5=CC(=CC(=C5)C6=CN=CC=C6)C7=CN=CC=C7
• Molecular Weight: 554.64
• Reaxy-Rn: 22009094
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22009094&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylpyridines Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 3-phenylpyridine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 554.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 554.222 Da
• Monoisotopic Mass: 554.222 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 735.000
• 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