Diphenylglycoluril - ≥98% , CAS No.5157-15-3

CAS: 5157-15-3 Cat. No.: D770644 Molecular Weight: 294.316 PubChem CID: 21237

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4
• IUPAC Name: 3a,6a-diphenyl-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
• InChIKey: WUDVGTHXCLJVJN-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O2/c21-13-17-15(11-7-3-1-4-8-11)16(19-13,20-14(22)18-15)12-9-5-2-6-10-12/h1-10H,(H2,17,19,21)(H2,18,20,22)
• Isomeric SMILES: C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4
• PubChem CID: 21237
• Molecular Weight: 294.316

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenylimidazolidines Imidazolidinones Benzene and substituted derivatives Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Phenylimidazolidine - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 294.310 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 294.112 Da
• Monoisotopic Mass: 294.112 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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