(R)-5-Bromo-1-methyl-2-tritylisoindoline - ≥95% , CAS No.194805-14-6

CAS: 194805-14-6 Cat. No.: R980050 Molecular Weight: 454.4 PubChem CID: 53897714

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C2=C(CN1C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C(C=C2)Br
• IUPAC Name: (1R)-5-bromo-1-methyl-2-trityl-1,3-dihydroisoindole
• InChIKey: HUWRJTHKCYGECM-OAQYLSRUSA-N
• INCHI: 1S/C28H24BrN/c1-21-27-18-17-26(29)19-22(27)20-30(21)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,21H,20H2,1H3/t21-/m1/s1
• Isomeric SMILES: C[C@@H]1C2=C(CN1C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C=C(C=C2)Br
• PubChem CID: 53897714
• Molecular Weight: 454.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Isoindolines Isoindoles Aralkylamines Benzene and substituted derivatives Aryl bromides Trialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Isoindoline - Isoindole - Isoindole or derivatives - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl 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

• Molecular Weight: 454.400 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 453.109 Da
• Monoisotopic Mass: 453.109 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 497.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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