1,6-Dibromo-3,8-diisopropylpyrene - ≥98% , CAS No.869340-02-3

CAS: 869340-02-3 Cat. No.: D404205 Molecular Weight: 444.21

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201932
• Canonical Smiles: CC(C)C1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3C(C)C)Br)Br
• IUPAC Name: 1,6-dibromo-3,8-di(propan-2-yl)pyrene
• InChIKey: NNVZVNMCMRPEND-UHFFFAOYSA-N
• INCHI: 1S/C22H20Br2/c1-11(2)17-9-19(23)15-8-6-14-18(12(3)4)10-20(24)16-7-5-13(17)21(15)22(14)16/h5-12H,1-4H3
• Isomeric SMILES: CC(C)C1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3C(C)C)Br)Br
• Molecular Weight: 444.21
• Reaxy-Rn: 12711268
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12711268&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Polybrominated biphenyls Phenanthrenes and derivatives Naphthalenes Cumenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Polybrominated biphenyl - Phenanthrene - Naphthalene - Cumene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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: 444.200 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 443.991 Da
• Monoisotopic Mass: 441.993 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 417.000
• 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