Indium(III) phthalocyanine chloride - sublimed grade, ≥99% , CAS No.19631-19-7

CAS: 19631-19-7 Cat. No.: I290313 Molecular Weight: 662.79 EC Number: 622-654-1

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

19631-19-7|Indium(III) phthalocyanine chloride|38-chloro-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene|Indi

Storage

Room temperature

Specifications

Synonyms

19631-19-7 | Indium(III) phthalocyanine chloride | 38-chloro-9, 18, 27, 36, 37, 39, 40, 41-octaza-38-indadecacyclo[17.17.3.110, 17.128, 35.02, 7.08, 37.011, 16.020, 25.026, 39.029, 34]hentetraconta-1, 3, 5, 7, 9, 11, 13, 15, 17(41), 18, 20, 22, 24, 26, 28(40), 29, 31, 33, 35-nonadecaene | Indi

Specifications & Purity

sublimed grade, ≥99%

Storage

Room temperature

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[In](N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19)Cl
• IUPAC Name: 38-chloro-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• InChIKey: AHXBXWOHQZBGFT-UHFFFAOYSA-M
• INCHI: 1S/C32H16N8.ClH.In/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;1H;/q-2;;+3/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[In](N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19)Cl
• Molecular Weight: 662.79

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 metal halides Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Isoindole or derivatives - Isoindole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic metal halide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - 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: 662.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 662.023 Da
• Monoisotopic Mass: 662.023 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1190.000
• 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

XLogP3