PPF , CAS No.911397-27-8

CAS: 911397-27-8 Cat. No.: P434574 Molecular Weight: 568.55

Synonyms

2,8-Bis(diphenylphosphineoxide)dibenzofuran

Storage

Room temperature

Overview

General Description

A dibenzofuran-based host material for blue electrophosphorescence including thermally activated delayed fluorescence (TADF) OLEDs.

Specifications

Synonyms

2, 8-Bis(diphenylphosphineoxide)dibenzofuran

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC4=C(C=C3)OC5=C4C=C(C=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7
• IUPAC Name: 2,8-bis(diphenylphosphoryl)dibenzofuran
• InChIKey: AIAJGVRFXREWPK-UHFFFAOYSA-N
• INCHI: 1S/C36H26O3P2/c37-40(27-13-5-1-6-14-27,28-15-7-2-8-16-28)31-21-23-35-33(25-31)34-26-32(22-24-36(34)39-35)41(38,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-26H
• Isomeric SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC4=C(C=C3)OC5=C4C=C(C=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7
• Molecular Weight: 568.55
• Reaxy-Rn: 10612925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10612925&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Dibenzofurans Heteroaromatic compounds Furans Oxacyclic compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenylphosphine - Dibenzofuran - Benzofuran - Phenylphosphine - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• 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): 251-255℃
• Molecular Weight: 568.500 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 568.136 Da
• Monoisotopic Mass: 568.136 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 836.000
• 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

References

1. Hu Yubo, Ye Cong, Cheng Shuang, Chen Junyang.  (2021)  Propofol Downregulates lncRNA MALAT1 to Alleviate Cerebral Ischemia–Reperfusion Injury.  INFLAMMATION,  44  (6): (2580-2591).  [PMID:34427851] [10.1007/s10753-021-01525-9]

2. Xuyang Li, Zhan Zhang, Aipeng Li, Yubo Hu.  (2021)  Propofol attenuates renal ischemia/reperfusion injury by regulating the MALAT1/miR-126-5p axis.  JOURNAL OF GENE MEDICINE,  23  (8): (e3349).  [PMID:33899983] [10.1002/jgm.3349]