Diphenyleneiodonium , CAS No.1010-76-0

CAS: 1010-76-0 Cat. No.: D667789 Molecular Weight: 279.1 PubChem CID: 3101

Synonyms

Diphenyleneiodonium | Dibenziodolium | 2,2'-Biphenylyleneiodonium | dibenzo[b,d]iodolium | (1,1'-Biphenyl)-2,2'-diyliodonium | Dibenzo[b,d]iodol-5-ium | diphenyl-iodonium hydrochloride | Diphenylene iodonium | CHEBI:77986 | 6HJ411TU98 | 8-iodoniatricyclo[

Storage

Room temperature

Specifications

Synonyms

Diphenyleneiodonium | Dibenziodolium | 2, 2'-Biphenylyleneiodonium | dibenzo[b, d]iodolium | (1, 1'-Biphenyl)-2, 2'-diyliodonium | Dibenzo[b, d]iodol-5-ium | diphenyl-iodonium hydrochloride | Diphenylene iodonium | CHEBI:77986 | 6HJ411TU98 | 8-iodoniatricyclo[

Storage

Room temperature

Product Properties

• ALogP: 4.1

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2
• IUPAC Name: 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
• INCHI: 1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1
• Isomeric SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2
• PubChem CID: 3101
• Molecular Weight: 279.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl iodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl iodides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl iodides
• Alternative Parents: Benzenoids Organoheterocyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Aryl iodide - Organoheterocyclic compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional group.
• External Descriptors: a small molecule

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

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (2 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C19 Tchem Cytochrome P450 2C19 (2 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C9 Tchem Cytochrome P450 2C9 (2 Activities)

Discover Target: CYP2C9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 279.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 278.967 Da
• Monoisotopic Mass: 278.967 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 1
• Complexity: 170.000
• 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

References

1. Gen Liu, Cheng Ma, Bao-Kang Jin, Zixuan Chen, Jun-Jie Zhu.  (2018)  Direct Electrochemiluminescence Imaging of a Single Cell on a Chitosan Film Modified Electrode.  ANALYTICAL CHEMISTRY,      [PMID:29506381] [10.1021/acs.analchem.8b00194]