tetrasodium (9Z,18Z,26Z,35Z)-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-4,13,22,31-tetrasulfonate

• ChemBase ID: 295445
• Molecular Formular: C32H12CuN8Na4O12S4
• Molecular Mass: 984.24916
• Monoisotopic Mass: 982.83442649
• SMILES: n12c3=NC4=NC(=Nc5n([Cu]2)c(c2c5ccc(c2)S(=O)(=O)[O-])N=C2N=C(N=c1c1c3cc(cc1)S(=O)(=O)[O-])c1c2ccc(c1)S(=O)(=O)[O-])c1c4ccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)C1=NC2=Nc2c3cc(ccc3c3n2[Cu]n2c(=N1)c1ccc(cc1c2=NC1=NC(=N3)c2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H16N8O12S4.Cu.4Na/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,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;;;;/q-2;+2;4*+1/p-4
• InChIKey: HMPXSWYLSSRSQF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium (9Z,18Z,26Z,35Z)-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-4,13,22,31-tetrasulfonate
• IUPAC Traditional name: tetrasodium (9Z,18Z,26Z,35Z)-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-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene-4,13,22,31-tetrasulfonate
• Synonyms: Copper(II) phthalocyanine tetrasulfonic acid tetrasodium salt; 酞菁铜(II)四磺酸四钠盐

Database IDs

• CAS Number: 27360-85-6
• EC Number: 248-427-3
• MDL Number: MFCD00010722
• Beilstein Number: 9609904
• PubChem SID: 180680976
• PubChem CID: 12086660

CALCULATED PROPERTIES

• Acid pKa: -2.309067
• H Acceptors: 18
• H Donor: 0
• LogD (pH = 5.5): -7.5851784
• LogD (pH = 7.4): -7.5852
• Log P: -4.918202
• Molar Refractivity: 194.956 cm^3
• Polarizability: 82.64897 Å^3
• Polar Surface Area: 316.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 60%