tetrasodium 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,13,22,31-tetrasulfonate

• ChemBase ID: 145536
• Molecular Formular: C32H18CuN8Na4O12S4
• Molecular Mass: 990.2968
• Monoisotopic Mass: 988.88137668
• SMILES: c1cc2c(c(c1)S(=O)(=O)[O-])c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Cu]n1c2Nc1[nH]c(N5)c2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])c1c3ccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)S(=O)(=O)[O-])Nc3n4[Cu]n1c2Nc1[nH]c(c2c1cc(cc2)S(=O)(=O)[O-])Nc4c1c3cccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H22N8O12S4.Cu.4Na/c41-53(42,43)13-4-7-16-20(10-13)29-33-25(16)35-30-22-12-15(55(47,48)49)6-9-18(22)27(37-30)39-32-24-19(2-1-3-23(24)56(50,51)52)28(40-32)38-31-21-11-14(54(44,45)46)5-8-17(21)26(34-29)36-31;;;;;/h1-12,34-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q-2;+2;4*+1/p-4
• InChIKey: WPNOBSDIJTXSQJ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,13,22,31-tetrasulfonate
• IUPAC Traditional name: tetrasodium 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,13,22,31-tetrasulfonate
• Synonyms: Copper phthalocyanine-3,4′,4″,4″′-tetrasulfonic acid tetrasodium salt; 铜酞菁-3,4',4'',4'''-四磺酸 四钠盐

Database IDs

• CAS Number: 123439-80-5
• PubChem SID: 162239741; 24854514
• PubChem CID: 71311167

CALCULATED PROPERTIES

• Acid pKa: -2.24347
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -6.8203726
• LogD (pH = 7.4): -6.8204
• Log P: 2.2348
• Molar Refractivity: 189.5478 cm^3
• Polarizability: 84.358795 Å^3
• Polar Surface Area: 333.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 630 nm (2nd); λmax 667 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C32H12CuN8O12S4 · 4Na

DETAILS

Sigma Aldrich - 245356

Packaging
1, 5 g in glass bottle