1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine - Dye content 95% , CAS No.116453-73-7

CAS: 116453-73-7 Cat. No.: O478385 Peso molecular: 1091.38 Beilstein Registry Number: 4289491

GRADE & PURITY Dye content 95%

Synonyms

1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine | 1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine, Dye content 95 % | H2Pc(Obu)8 | SCHEMBL1245370 | 1,4,8,11,15,18,22,25-octabutoxyphthalocyanine | 1,4,8,11,15,18,22,25-Octabutoxy-phthalocyanin

Storage

Room temperature

Specifications

Sinónimos

1, 4, 8, 11, 15, 18, 22, 25-Octabutoxy-29H, 31H-phthalocyanine | 1, 4, 8, 11, 15, 18, 22, 25-Octabutoxy-29H, 31H-phthalocyanine, Dye content 95 % | H2Pc(Obu)8 | SCHEMBL1245370 | 1, 4, 8, 11, 15, 18, 22, 25-octabutoxyphthalocyanine | 1, 4, 8, 11, 15, 18, 22, 25-Octabutoxy-phthalocyanin

Especificaciones y pureza

Dye content 95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C(N5)N=C7C8=C(C=CC(=C8C(=N7)N=C2N3)OCCCC)OCCCC)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC
• IUPAC Name: 5,8,14,17,23,26,32,35-octabutoxy-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: KAPOSTKECKHKAP-UHFFFAOYSA-N
• INCHI: 1S/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
• Isómeros SMILES: CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C(N5)N=C7C8=C(C=CC(=C8C(=N7)N=C2N3)OCCCC)OCCCC)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC
• Peso molecular: 1091.38
• Beilstein: 4289491
• Reaxy-Rn: 16504103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16504103&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 Phenol ethers Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Isoindole - Isoindole or derivatives - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen 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: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Punto de fusión (°C): 221℃ (dec.) (lit.)
• Peso molecular: 1091.400 g/mol
• XLogP3: 16.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 32
• Exact Mass: 1090.63 Da
• Monoisotopic Mass: 1090.63 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 1500.000
• 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