Iron(III) meso-tetraphenylporphine chloride - ≥95% , CAS No.16456-81-8

CAS: 16456-81-8 Cat. No.: T189043 Molecular Weight: 704.02 EC Number: 844-507-2 PubChem CID: 67043998

GRADE & PURITY ≥95%

Synonyms

MFCD00012152 | Iron(3+) chloride--5,10,15,20-tetraphenylporphyrin (1/3/1) | DTXSID20936958 | YSWG081 | Iron(III) meso-tetraphenylporphine chloride | FT-0710684 | iron(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride | 5,10,15,20-Tetraphenyl-2

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD00012152 | Iron(3+) chloride--5, 10, 15, 20-tetraphenylporphyrin (1/3/1) | DTXSID20936958 | YSWG081 | Iron(III) meso-tetraphenylporphine chloride | FT-0710684 | iron(3+);5, 10, 15, 20-tetraphenyl-21, 22-dihydroporphyrin;trichloride | 5, 10, 15, 20-Tetraphenyl-2

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488202085
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202085
• Canonical Smiles: C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)N3.[Cl-].[Cl-].[Cl-].[Fe+3]
• IUPAC Name: iron(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
• InChIKey: QDTNPIPZGCOFPA-UHFFFAOYSA-K
• INCHI: 1S/C44H30N4.3ClH.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;;;/h1-28,45-46H;3*1H;/q;;;;+3/p-3
• Isomeric SMILES: C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)N3.[Cl-].[Cl-].[Cl-].[Fe+3]
• PubChem CID: 67043998
• Molecular Weight: 704.02

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Metallotetrapyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Metalloporphyrins
• Alternative Parents: Porphyrins Benzene and substituted derivatives Pyrroles Heteroaromatic compounds Organic transition metal salts Organic metal halides Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Metalloporphyrin - Porphyrin - Monocyclic benzene moiety - Benzenoid - Pyrrole - Heteroaromatic compound - Organic metal halide - Organic transition metal salt - Azacycle - Organic chloride salt - Organic salt - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.
• 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: Insoluble in water
• Sensitivity: Hygroscopic；air sensitive
• Melt Point(°C): 300 °C
• Molecular Weight: 776.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 775.089 Da
• Monoisotopic Mass: 775.089 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 945.000
• 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: 5

XLogP3

References

1. Zou Bin, Liu Feng, Yan Yan.  (2022)  Biomimetic metalloporphyrin oxidase modified carbon nanotubes for highly sensitive and stable quantification of anti-oxidants tert-butylhydroquinone in plant oil.  FOOD CHEMISTRY,      [PMID:35436634] [10.1016/j.foodchem.2022.132898]

2. Guiqiang Pu, Zhaofan Yang, Yali Wu, Ze Wang, Yang Deng, YunJing Gao, Zhen Zhang, Xiaoquan Lu.  (2019)  Investigation into the Oxygen-Involved Electrochemiluminescence of Porphyrins and Its Regulation by Peripheral Substituents/Central Metals.  ANALYTICAL CHEMISTRY,      [PMID:30636409] [10.1021/acs.analchem.8b05027]