3-Bromo-7,12-diphenylbenzo[k]fluoranthene - ≥97%(HPLC) , CAS No.187086-32-4

CAS: 187086-32-4 Cat. No.: B290598

GRADE & PURITY ≥97%(HPLC)

Synonyms

DTXSID00444905 | MBWSEPXTVAGLJS-UHFFFAOYSA-N | FT-0746085 | 3-Bromo-7,12-diphenylbenzo[k]fluoranthene | 4-bromo-7,12-diphenylbenzo[k]fluoranthene | SB66702 | SCHEMBL959783 | MFCD16038664 | AKOS016845867 | BS-49832 | 3-Bromo-7,12-diphenylbenzo[k]fluoranthe

Storage

Room temperature

Specifications

Synonyms

DTXSID00444905 | MBWSEPXTVAGLJS-UHFFFAOYSA-N | FT-0746085 | 3-Bromo-7, 12-diphenylbenzo[k]fluoranthene | 4-bromo-7, 12-diphenylbenzo[k]fluoranthene | SB66702 | SCHEMBL959783 | MFCD16038664 | AKOS016845867 | BS-49832 | 3-Bromo-7, 12-diphenylbenzo[k]fluoranthe

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C3C4=C5C(=C(C=C4)Br)C=CC=C5C3=C(C6=CC=CC=C62)C7=CC=CC=C7
• IUPAC Name: 3-bromo-7,12-diphenylbenzo[k]fluoranthene
• InChIKey: MBWSEPXTVAGLJS-UHFFFAOYSA-N
• INCHI: 1S/C32H19Br/c33-27-19-18-26-30-24(27)16-9-17-25(30)31-28(20-10-3-1-4-11-20)22-14-7-8-15-23(22)29(32(26)31)21-12-5-2-6-13-21/h1-19H
• Isomeric SMILES: C1=CC=C(C=C1)C2=C3C4=C5C(=C(C=C4)Br)C=CC=C5C3=C(C6=CC=CC=C62)C7=CC=CC=C7
• Reaxy-Rn: 7660108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7660108&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Linear diarylheptanoids Naphthalenes Benzene and substituted derivatives Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Arylnaphthalene lignan skeleton - Naphthalene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• 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: 483.400 g/mol
• XLogP3: 9.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 482.067 Da
• Monoisotopic Mass: 482.067 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 674.000
• 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