2,2'-(1,3-Phenylene)bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazole] - sublimed grade, ≥99% , CAS No.138372-67-5

CAS: 138372-67-5 Cat. No.: P493914 Molecular Weight: 478.6 EC Number: 890-439-1

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

AC-24442 | 1,3-bis[(4-tert-butylphenyl)-1,3,4-oxadiazolyl]phenylene | 1,3,4-Oxadiazole, 2,2'-(1,3-phenylene)bis[5-[4-(1,1-dimethylethyl)phenyl]- | 1,3-Bis(5-(4-(tert-butyl)phenyl)-1,3,4-oxadiazol-2-yl)benzene | FT-0697624 | 1,3-bis[5-(4-(1,1-dimethylethyl

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AC-24442 | 1, 3-bis[(4-tert-butylphenyl)-1, 3, 4-oxadiazolyl]phenylene | 1, 3, 4-Oxadiazole, 2, 2'-(1, 3-phenylene)bis[5-[4-(1, 1-dimethylethyl)phenyl]- | 1, 3-Bis(5-(4-(tert-butyl)phenyl)-1, 3, 4-oxadiazol-2-yl)benzene | FT-0697624 | 1, 3-bis[5-(4-(1, 1-dimethylethyl

Specifications & Purity

sublimed grade, ≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504767823
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767823
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CC=C3)C4=NN=C(O4)C5=CC=C(C=C5)C(C)(C)C
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• InChIKey: FQJQNLKWTRGIEB-UHFFFAOYSA-N
• INCHI: 1S/C30H30N4O2/c1-29(2,3)23-14-10-19(11-15-23)25-31-33-27(35-25)21-8-7-9-22(18-21)28-34-32-26(36-28)20-12-16-24(17-13-20)30(4,5)6/h7-18H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CC=C3)C4=NN=C(O4)C5=CC=C(C=C5)C(C)(C)C
• Molecular Weight: 478.6
• Reaxy-Rn: 6354884
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6354884&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Heteroaromatic compound - Oxadiazole - Azole - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Solubility: Soluble in Chloroform, THF et al
• Melt Point(°C): 239.0~243.0 °C
• Molecular Weight: 478.600 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 478.237 Da
• Monoisotopic Mass: 478.237 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 645.000
• 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. Naihe Liu, Jian Xiong, Zhen He, Changlai Yuan, Junqian Dai, Yongsong Zhang, Changrong Zhou, Xiaowen Zhang, Lin Li, Dongjie Wang, Zheling Zhang, Yu Huang, Qilin Dai, Jian Zhang.  (2023)  Multifunctional Anti-Corrosive Interface Modification for Inverted Perovskite Solar Cells.  Advanced Energy Materials,  13  (20): (2300025).  [PMID:] [10.1002/aenm.202300025]