B3PyPB , CAS No.1030380-38-1

CAS: 1030380-38-1 Cat. No.: B431285 Formula: C₃₈H₂₆N₄ Molecular Weight: 538.64

Synonyms

1,3-Bis(3,5-dipyrid-3-ylphenyl)benzene, BmPyPhB, 3,3′,3′′,3′′′-[1,1′:3′,1′′-terphenyl]-3,3′′,5,5′′-tetrayltetrakispyridine, 1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene, 3,5,3′′,5′′-Tetra-3-pyridyl-1,1′:3,1′′-terphenyl

Storage

Room temperature

Overview

Application

Wide energy gap (~ 4.05 eV) electron transport materials containing 3, 5-dipyridylphenyl moieties for high efficiency PHOLED.

Specifications

Synonyms

1,3-Bis(3,5-dipyrid-3-ylphenyl)benzene, BmPyPhB, 3,3′,3′′,3′′′-[1,1′:3′,1′′-terphenyl]-3,3′′,5,5′′-tetrayltetrakispyridine, 1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene, 3,5,3′′,5′′-Tetra-3-pyridyl-1,1′:3,1′′-terphenyl

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1=CC(=CC(=C1)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

3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine

InChIKey

WCXKTQVEKDHQIY-UHFFFAOYSA-N

INCHI

1S/C38H26N4/c1-6-27(33-17-35(29-8-2-12-39-23-29)21-36(18-33)30-9-3-13-40-24-30)16-28(7-1)34-19-37(31-10-4-14-41-25-31)22-38(20-34)32-11-5-15-42-26-32/h1-26H

Isomeric SMILES

C1=CC(=CC(=C1)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

538.64

Reaxy-Rn

29171705

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29171705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Terphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: M-terphenyls
• Alternative Parents: Phenylpyridines Biphenyls and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Meta-terphenyl - 3-phenylpyridine - Biphenyl - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
• 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

• Melt Point(°C): 264-269 °C
• Molecular Weight: 538.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 538.216 Da
• Monoisotopic Mass: 538.216 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 701.000
• 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