10-[1,1'-Biphenyl]-4-yl-2-(1-methylethyl)-9-oxo-9H-thioxanthenium hexafluorophosphate - ≥95% , CAS No.591773-92-1

CAS: 591773-92-1 Cat. No.: B304081 Molecular Weight: 552.511 EC Number: 611-808-3 PubChem CID: 11857386

GRADE & PURITY ≥95%

Synonyms

591773-92-1|9H-Thioxanthenium, 10-[1,1'-biphenyl]-4-yl-2-(1-methylethyl)-9-oxo-, hexafluorophosphate(1-) (1:1)|10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;hexafluorophosphate|9H-Thioxanthenium, 10-(1,1'-biphenyl)-4-yl-2-(1-methylethyl)-9-oxo

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

591773-92-1 | 9H-Thioxanthenium, 10-[1, 1'-biphenyl]-4-yl-2-(1-methylethyl)-9-oxo-, hexafluorophosphate(1-) (1:1) | 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;hexafluorophosphate | 9H-Thioxanthenium, 10-(1, 1'-biphenyl)-4-yl-2-(1-methylethyl)-9-oxo

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC2=C(C=C1)[S+](C3=CC=CC=C3C2=O)C4=CC=C(C=C4)C5=CC=CC=C5.F[P-](F)(F)(F)(F)F
• IUPAC Name: 10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;hexafluorophosphate
• InChIKey: UHKYZKDZFIFLBK-UHFFFAOYSA-N
• INCHI: 1S/C28H23OS.F6P/c1-19(2)22-14-17-27-25(18-22)28(29)24-10-6-7-11-26(24)30(27)23-15-12-21(13-16-23)20-8-4-3-5-9-20;1-7(2,3,4,5)6/h3-19H,1-2H3;/q+1;-1
• Isomeric SMILES: CC(C)C1=CC2=C(C=C1)[S+](C3=CC=CC=C3C2=O)C4=CC=C(C=C4)C5=CC=CC=C5.F[P-](F)(F)(F)(F)F
• PubChem CID: 11857386
• Molecular Weight: 552.511

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans
        • Level5 Thioxanthenes
          • Level6 Thioxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Thioxanthenes
• Direct Parent: Thioxanthones
• Alternative Parents: Biphenyls and derivatives Cumenes Aryl ketones Organosulfur compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthone - Biphenyl - Cumene - Aryl ketone - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthones. These are compounds containing a thioxanthene moiety which bears an ketone 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

• Molecular Weight: 552.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 552.111 Da
• Monoisotopic Mass: 552.111 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 648.000
• 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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