[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II) - ≥96% , CAS No.28903-71-1

CAS: 28903-71-1 Cat. No.: T162685 Molecular Weight: 791.77 EC Number: 677-580-2 PubChem CID: 4009493

GRADE & PURITY ≥96%

Synonyms

COBALT TETRAMETHOXYPHENYLPORPHYRIN | SY074719 | [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II) | T72234 | Arsenite Ionophore I, Selectophore(TM), function tested | STL513276 | [5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato(2-)-kappa~2~N~2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

COBALT TETRAMETHOXYPHENYLPORPHYRIN | SY074719 | [5, 10, 15, 20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II) | T72234 | Arsenite Ionophore I, Selectophore(TM), function tested | STL513276 | [5, 10, 15, 20-tetrakis(4-methoxyphenyl)porphyrinato(2-)-kappa~2~N~2

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194648
• Canonical Smiles: COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)[N-]3.[Co+2]
• IUPAC Name: cobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
• InChIKey: QBCIMRXPMLWVML-UHFFFAOYSA-N
• INCHI: 1S/C48H36N4O4.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2
• Isomeric SMILES: COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)[N-]3.[Co+2]
• PubChem CID: 4009493
• Molecular Weight: 791.77
• Reaxy-Rn: 1208624

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 Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic cobalt salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Metalloporphyrin - Porphyrin - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrole - Organic transition metal salt - Azacycle - Ether - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic salt - Organic cobalt salt - 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

• Melt Point(°C): >300°C
• Molecular Weight: 791.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 791.207 Da
• Monoisotopic Mass: 791.207 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1530.000
• 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: 2

XLogP3

References

1. Bihua Hu, Weiwei Xie, Ruchun Li, Zhangweihao Pan, Shuqin Song, Yi Wang.  (2019)  How does the ligands structure surrounding metal-N4 of Co-based macrocyclic compounds affect electrochemical reduction of CO2 performance?.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2019.135283]

2. Runkun Zhang, Yanhui Zhong, Yufei Hu, Yi Chen, Ling Xia, Gongke Li.  (2024)  Liquid-Phase Cyclic Chemiluminescence for the Identification of Cobalt Speciation.  ANALYTICAL CHEMISTRY,      [PMID:38359085] [10.1021/acs.analchem.3c05864]