2,7-Dibromo-2',7'-DI-tert-butyl-9,9'-spirobi[fluorene] - ≥96% , CAS No.439791-57-8

CAS: 439791-57-8 Cat. No.: D1003703 Molecular Weight: 586.4 PubChem CID: 22389527

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC2=C(C=C1)C3=C(C24C5=C(C=CC(=C5)Br)C6=C4C=C(C=C6)Br)C=C(C=C3)C(C)(C)C
• IUPAC Name: 2',7'-dibromo-2,7-ditert-butyl-9,9'-spirobi[fluorene]
• InChIKey: FYWHYOIWTKPZLN-UHFFFAOYSA-N
• INCHI: 1S/C33H30Br2/c1-31(2,3)19-7-11-23-24-12-8-20(32(4,5)6)16-28(24)33(27(23)15-19)29-17-21(34)9-13-25(29)26-14-10-22(35)18-30(26)33/h7-18H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC2=C(C=C1)C3=C(C24C5=C(C=CC(=C5)Br)C6=C4C=C(C=C6)Br)C=C(C=C3)C(C)(C)C
• PubChem CID: 22389527
• Molecular Weight: 586.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Fluorenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Polybrominated biphenyl - Fluorene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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: 586.400 g/mol
• XLogP3: 11.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 586.069 Da
• Monoisotopic Mass: 584.071 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 722.000
• 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