Phthalocyanine tetrasulfonic acid - ≥95%, with isomers , CAS No.33308-41-7

CAS: 33308-41-7 Cat. No.: P332683 Molecular Weight: 834.78 PubChem CID: 135406773

GRADE & PURITY ≥95%, with isomers

Synonyms

PcTS | Tetrasulfophthalocyanine

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Tetrasulfophthalocyanine is an organic compound commonly used as dyes, photosensitive materials and catalysts. It can be used in certain organic batteries, solar cells, and laser printing, and is widely used in chemical analysis, biotechnology, and environmental monitoring. In addition, this compound is also used as a substrate or catalyst in certain biochemical reactions.

Specifications

Synonyms

PcTS | Tetrasulfophthalocyanine

Specifications & Purity

≥95%, with isomers

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
• 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
• InChIKey: NUSQOFAKCBLANB-UHFFFAOYSA-N
• INCHI: 1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
• PubChem CID: 135406773
• Molecular Weight: 834.78

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 1-sulfo,2-unsubstituted aromatic compounds Benzenoids Sulfonyls Pyrroles Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalocyanine skeleton - Arylsulfonic acid or derivatives - Isoindole - Isoindole or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenoid - Pyrrole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 834.800 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 4
• Exact Mass: 833.993 Da
• Monoisotopic Mass: 833.993 Da
• Topological Polar Surface Area: 360.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1820.000
• 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