29H,31H-Phthalocyanine - ≥98%, β-form , CAS No.574-93-6

CAS: 574-93-6 Cat. No.: H475849 Peso molecular: 514.55 Número EC: 209-378-3

GRADE & PURITY ≥98%, β-form

Synonyms

HSDB 4350 | 5,28-Dihydro-29H,31H-phthaloCyanine | Phthalocyanine (purified by sublimation) [for organic electronics] | PHTHALOCYANINE [HSDB] | UNII-V5PUF4VLGY | EC 209-378-3 | Phthalocyanin | YSWG725 | AKOS015912687 | Lionol Blue KW | NCGC00259070-01 | PH

Storage

Protected from light,Room temperature

Shipped In

Normal

Descripción general

Description

Suitable as laser dye

Specifications

Sinónimos

HSDB 4350 | 5, 28-Dihydro-29H, 31H-phthaloCyanine | Phthalocyanine (purified by sublimation) [for organic electronics] | PHTHALOCYANINE [HSDB] | UNII-V5PUF4VLGY | EC 209-378-3 | Phthalocyanin | YSWG725 | AKOS015912687 | Lionol Blue KW | NCGC00259070-01 | PH

Especificaciones y pureza

≥98%, β-form

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772480
• Sonrisas canónicas: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94
• IUPAC Name: 2,11,20,29,37,38,39,40-octazanonacyclo[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
• InChIKey: IEQIEDJGQAUEQZ-UHFFFAOYSA-N
• INCHI: 1S/C32H18N8/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,(H2,33,34,35,36,37,38,39,40)
• Isómeros SMILES: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94
• Peso molecular: 514.55
• Reaxy-Rn: 15026350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15026350&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrapyrroles and derivatives
• Subclass: Phthalocyanines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalocyanines
• Alternative Parents: Isoindoles Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Isoindole or derivatives - Isoindole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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: tetrapyrrole fundamental parent - phthalocyanines

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Punto de fusión (°C): >300 °C
• Peso molecular: 514.500 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 514.165 Da
• Monoisotopic Mass: 514.165 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 777.000
• 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

Referencias

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