C106 Ligand , CAS No.1146182-96-8

CAS: 1146182-96-8 Cat. No.: C494497 Formule: C₃₀H₃₆N₂S₄ Poids moléculaire: 552.9

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: CCCCCCSC1=CC=C(S1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=C(S4)SCCCCCC
• IUPAC Name: 4-(5-hexylsulfanylthiophen-2-yl)-2-[4-(5-hexylsulfanylthiophen-2-yl)pyridin-2-yl]pyridine
• InChIKey: DBNHCHNTHIFIQN-UHFFFAOYSA-N
• INCHI: 1S/C30H36N2S4/c1-3-5-7-9-19-33-29-13-11-27(35-29)23-15-17-31-25(21-23)26-22-24(16-18-32-26)28-12-14-30(36-28)34-20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3
• Isomères SMILES: CCCCCCSC1=CC=C(S1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=C(S4)SCCCCCC
• Poids moléculaire: 552.9
• Reaxy-Rn: 33530047
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33530047&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Alkylarylthioethers 2,5-disubstituted thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - Aryl thioether - Alkylarylthioether - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 552.900 g/mol
• XLogP3: 10.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 552.176 Da
• Monoisotopic Mass: 552.176 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 543.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1146182-96-8, the molecular formula is C30H36N2S4, and the molecular weight is 552.9 g/mol. InChIKey DBNHCHNTHIFIQN-UHFFFAOYSA-N.

What documentation is provided?

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