5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphine - ≥97% , CAS No.16834-13-2

CAS: 16834-13-2 Cat. No.: T115673 Molecular Weight: 618.69 EC Number: 240-858-5 PubChem CID: 135411729

GRADE & PURITY ≥97%

Synonyms

5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphine

Storage

Room temperature

Shipped In

Normal

Overview

meso-Tetra(4-pyridyl)porphine is a pyridine substituted synthetic porphyrin.

Specifications

Synonyms

5, 10, 15, 20-Tetra(4-pyridyl)-21H, 23H-porphine

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488202859
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202859
• Canonical Smiles: C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9
• IUPAC Name: 5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
• InChIKey: DNZSHSJERXNJGX-UHFFFAOYSA-N
• INCHI: 1S/C40H26N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24,45,48H
• Isomeric SMILES: C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9
• WGK Germany: 3
• PubChem CID: 135411729
• Molecular Weight: 618.69
• Reaxy-Rn: 635257

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Porphyrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Porphyrins
• Alternative Parents: Pyridines and derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 618.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 618.228 Da
• Monoisotopic Mass: 618.228 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 863.000
• 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

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