프탈로시아닌 - ≥93%(N) , CAS No.574-93-6

CAS: 574-93-6 Cat. No.: P160721 분자식: C₃₂H₁₈N₈ 분자량: 514.55 EC 번호: 209-378-3

GRADE & PURITY ≥93%(N)

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

보통

Specifications

동의어

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

사양 및 순도

≥93%(N)

보관 조건

Protected from light,Room temperature

배송

보통

순수함

≥93%(N)

Product Line

P160721-1g

이름과 식별자

Pubchem Sid

488202414

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202414

정식 스마일

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)

이성체 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

분자량

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
    • 분류 Tetrapyrroles and derivatives
      • Subclass Phthalocyanines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water.
• 감도: light sensitive
• 녹는점(°C): >300 °C
• 분자량: 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