(11bS)-4,4-Dibutyl-2,6-bis(3,4,5-trifluorophenyl)-4,5-dihydro-3H-dinaphtho[2,1-c:1'',2''-e]azepinium bromide - ≥98% , CAS No.851942-89-7

CAS: 851942-89-7 Cat. No.: B281482 Molecular Weight: 748.64

GRADE & PURITY ≥98%

Synonyms

(S)-4,4-Dibutyl-2,6-bis(3,4,5-trifluorophenyl)-4,5-dihydro-3H-dinaphtho-[2,1-c:1',2'-e]azepin-4-ium bromide | (S)-4,4-Dibutyl-2,6-bis(3,4,5-trifluorophenyl)-4,5-dihydro-3H-dinaphtho[2,1-c:1',2'-e]azepin-4-ium bromide | (11bS)-4,4-Dibutyl-4,5-dihydro-2,6-b

Storage

Argon charged,Room temperature

Specifications

Synonyms

(S)-4, 4-Dibutyl-2, 6-bis(3, 4, 5-trifluorophenyl)-4, 5-dihydro-3H-dinaphtho-[2, 1-c:1', 2'-e]azepin-4-ium bromide | (S)-4, 4-Dibutyl-2, 6-bis(3, 4, 5-trifluorophenyl)-4, 5-dihydro-3H-dinaphtho[2, 1-c:1', 2'-e]azepin-4-ium bromide | (11bS)-4, 4-Dibutyl-4, 5-dihydro-2, 6-b

Specifications & Purity

≥98%

Legal Information

Sold in collaboration with Nagase for research purposes only. US Patent 6, 340, 753.

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC[N+]1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=C(C(=C4)F)F)F)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=C(C(=C7)F)F)F)CCCC.[Br-]
• IUPAC Name: 13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;bromide
• InChIKey: LOMUZNOWQYZTRP-UHFFFAOYSA-M
• INCHI: 1S/C42H36F6N.BrH/c1-3-5-15-49(16-6-4-2)23-33-31(27-19-35(43)41(47)36(44)20-27)17-25-11-7-9-13-29(25)39(33)40-30-14-10-8-12-26(30)18-32(34(40)24-49)28-21-37(45)42(48)38(46)22-28;/h7-14,17-22H,3-6,15-16,23-24H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=C(C(=C4)F)F)F)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=C(C(=C7)F)F)F)CCCC.[Br-]
• Molecular Weight: 748.64
• Reaxy-Rn: 23187641
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23187641&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Benzazepines Fluorobenzenes Azepines Aralkylamines Aryl fluorides Tetraalkylammonium salts Azacyclic compounds Organofluorides Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Benzazepine - Azepine - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic salt - Organic bromide salt - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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

• Melt Point(°C): 224-229 °C
• Molecular Weight: 748.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 747.194 Da
• Monoisotopic Mass: 747.194 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 968.000
• 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: 2

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