5,10,15,20-Tetrakis(p-tolyl)porphyrin - ≥95% , CAS No.14527-51-6

CAS: 14527-51-6 Cat. No.: T162695 Peso molecular: 670.86 PubChem CID: 135401992

GRADE & PURITY ≥95%

Synonyms

21H,23H-Porphin,5,10,15,20-tetrakis(4-methylphenyl)- | SY055212 | 5,10,15,20-Tetrakis(4-methylphenyl)-21H,23H-porphine | AS-65012 | 5,10,15,20-Tetra-(4-methylphenyl)-porphyrin | 5,10,15,20-tetrakis(4-methylphenyl)porphyrin | PD197080 | 5,10,15,20-Tetra-p-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

21H, 23H-Porphin, 5, 10, 15, 20-tetrakis(4-methylphenyl)- | SY055212 | 5, 10, 15, 20-Tetrakis(4-methylphenyl)-21H, 23H-porphine | AS-65012 | 5, 10, 15, 20-Tetra-(4-methylphenyl)-porphyrin | 5, 10, 15, 20-tetrakis(4-methylphenyl)porphyrin | PD197080 | 5, 10, 15, 20-Tetra-p-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488202836
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202836
• Sonrisas canónicas: CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)N3
• IUPAC Name: 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin
• InChIKey: SFQNUQLWBBZIOZ-UHFFFAOYSA-N
• INCHI: 1S/C48H38N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-28,49,52H,1-4H3
• Isómeros SMILES: CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)N3
• PubChem CID: 135401992
• Peso molecular: 670.86
• Reaxy-Rn: 381160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrapyrroles and derivatives
      • Subclass Porphyrins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrapyrroles and derivatives
• Subclass: Porphyrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Porphyrins
• Alternative Parents: Toluenes Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Toluene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 300°C(lit.)
• Peso molecular: 670.800 g/mol
• XLogP3: 11.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 670.31 Da
• Monoisotopic Mass: 670.31 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 953.000
• 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