2,3,7,8,12,13,17,18-Octaethylporphyrin - ≥95% , CAS No.2683-82-1

CAS: 2683-82-1 Cat. No.: O159904 Molecular Weight: 534.79 Beilstein Registry Number: 26(3/4)1925 PubChem CID: 102311

GRADE & PURITY ≥95%

Synonyms

Octaethylporphine | 2,3,7,8,12,13,17,18-octaethylporphyrin | 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine | Octaethylporphyrin | 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product description

Metalated and metal free 2,3,7,8,12,13,17,18-octaethyl- 21H,23H-porphine (OEP) can form Langmuir Blodgett (LB) thin films. OEP has gas sensing properties.

Specifications

Synonyms

Octaethylporphine | 2, 3, 7, 8, 12, 13, 17, 18-octaethylporphyrin | 2, 3, 7, 8, 12, 13, 17, 18-Octaethyl-21H, 23H-porphine | Octaethylporphyrin | 2, 3, 7, 8, 12, 13, 17, 18-octaethyl-21, 22-dihydroporphyrin

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
• InChIKey: XFIIGRBIXXECHR-UHFFFAOYSA-N
• INCHI: 1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37-38H,9-16H2,1-8H3
• Isomeric SMILES: CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC
• PubChem CID: 102311
• Molecular Weight: 534.79
• Beilstein: 26(3/4)1925
• Reaxy-Rn: 379798

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: Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Substituted pyrrole - 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

• Sensitivity: Light Sensitive,Air Sensitive
• Molecular Weight: 534.800 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 534.372 Da
• Monoisotopic Mass: 534.372 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 725.000
• 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