Tetrabenzoporphine , CAS No.52952-31-5

CAS: 52952-31-5 Cat. No.: T342106 Molecular Weight: 510.59 EC Number: 695-044-6 PubChem CID: 135437216

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488202895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202895
• Canonical Smiles: C1=CC=C2C(=C1)C3=CC4=NC(=CC5=C6C=CC=CC6=C(N5)C=C7C8=CC=CC=C8C(=N7)C=C2N3)C9=CC=CC=C94
• IUPAC Name: 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• InChIKey: GZEFZLXJPGMRSP-UHFFFAOYSA-N
• INCHI: 1S/C36H22N4/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29/h1-20,37,40H
• PubChem CID: 135437216
• Molecular Weight: 510.59

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: Isoindoles Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Isoindole or derivatives - Isoindole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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

• Solubility: Soluble in DMF.
• Refractive Index: n20D1.89 (Predicted)
• Molecular Weight: 510.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 510.184 Da
• Monoisotopic Mass: 510.184 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 767.000
• 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