Bis(dithiobenzil)nickel(II) - ≥95%(T) , CAS No.28984-20-5

CAS: 28984-20-5 Cat. No.: B152421 Molecular Weight: 543.4 EC Number: 249-353-4

GRADE & PURITY ≥95%(T)

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 504766233
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766233
• Canonical Smiles: C1=CC=C(C=C1)C(=S)C(=S)C2=CC=CC=C2.C1=CC=C(C=C1)C(=S)C(=S)C2=CC=CC=C2.[Ni]
• IUPAC Name: 1,2-diphenylethane-1,2-dithione;nickel
• InChIKey: CPYFUJWIAABTQE-UHFFFAOYSA-N
• INCHI: 1S/2C14H10S2.Ni/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h2*1-10H
• Isomeric SMILES: C1=CC=C(C=C1)C(=S)C(=S)C2=CC=CC=C2.C1=CC=C(C=C1)C(=S)C(=S)C2=CC=CC=C2.[Ni]
• Molecular Weight: 543.4
• Reaxy-Rn: 14648826
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14648826&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzene and substituted derivatives Thioketones Organic transition metal salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Stilbene - Benzenoid - Monocyclic benzene moiety - Thioketone - Organic transition metal salt - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 543.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 541.98 Da
• Monoisotopic Mass: 541.98 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 230.000
• 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: 3

XLogP3