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 Molecular Weight: 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

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

Specifications & Purity

Dye content 95%

Storage

Room temperature

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 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
    • 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 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
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 221℃ (dec.) (lit.)
• Molecular Weight: 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