2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene-6,15,24,33-tetrasulfonic acid hydrate

• ChemBase ID: 153830
• Molecular Formular: C32H24N8O13S4
• Molecular Mass: 856.83876
• Monoisotopic Mass: 856.03456687
• SMILES: c1cc2c(cc1S(=O)(=O)O)c1[nH]c2Nc2[nH]c(Nc3c4cc(ccc4c([nH]3)/N=c/3\[nH]/c(=N\1)/c1c3cc(cc1)S(=O)(=O)O)S(=O)(=O)O)c1c2cc(cc1)S(=O)(=O)O.O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)c1[nH]c2Nc2[nH]c(c3c2cc(cc3)S(=O)(=O)O)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1ccc(cc31)S(=O)(=O)O)/c1c2cc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C32H22N8O12S4.H2O/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;/h1-12,33-35,37-38H,(H,36,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);1H2
• InChIKey: MYFWNUCPVQUOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene-6,15,24,33-tetrasulfonic acid hydrate
• IUPAC Traditional name: 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene-6,15,24,33-tetrasulfonic acid hydrate
• Synonyms: 29H,29H,31H-Phthalocyanine-C,C,C,C-tetrasulfonic acid; PcTS; Phthalocyanine tetrasulfonic acid; Tetrasulfophthalocyanine; Phthalocyanine tetrasulfonate hydrate

Database IDs

• MDL Number: MFCD08276972
• PubChem SID: 24724578; 162247969
• PubChem CID: 71311738

CALCULATED PROPERTIES

• Acid pKa: -3.4796565
• H Acceptors: 17
• H Donor: 10
• LogD (pH = 5.5): -5.593892
• LogD (pH = 7.4): -5.775172
• Log P: -3.8195906
• Molar Refractivity: 199.3572 cm^3
• Polarizability: 80.27049 Å^3
• Polar Surface Area: 325.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: dark blue solid

Safety Information

• Storage Condition: protect from light; under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C32H18N8O12S4 · xH2O

DETAILS

Sigma Aldrich - P4374

Biochem/physiol Actions
Inhibitor of protein aggregation, including α-synuclein, and the formation of protease-resistant prion protein.