Iron(II) Phthalocyanine - ≥97%(T) , CAS No.132-16-1

CAS: 132-16-1 Cat. No.: I157719 Molecular Weight: 568.38 EC Number: 205-047-2 PubChem CID: 123025

GRADE & PURITY ≥97%(T)

Synonyms

I157719 | Phthalocyanine iron(II) salt | Phthalocyanine Iron(II)

Storage

Room temperature

Shipped In

Normal

Overview

A NMR shift reagent for primary and secondary amines and pyridines.

Specifications

Synonyms

I157719 | Phthalocyanine iron(II) salt | Phthalocyanine Iron(II)

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Fe+2]
• IUPAC Name: 2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;iron(2+)
• InChIKey: MIINHRNQLVVCEW-UHFFFAOYSA-N
• INCHI: 1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
• Isomeric SMILES: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Fe+2]
• PubChem CID: 123025
• Molecular Weight: 568.38
• Reaxy-Rn: 4121850

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Phthalocyanines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalocyanines
• Alternative Parents: Isoindoles Benzenoids Pyrroles Heteroaromatic compounds Organic transition metal salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Isoindole or derivatives - Isoindole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic transition metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
• 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: 568.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 568.085 Da
• Monoisotopic Mass: 568.085 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 709.000
• 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

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