sodium oxidanone 13,22,31-trisulfo-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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-4-sulfonate hydrate

• ChemBase ID: 148587
• Molecular Formular: C32H23FeN8NaO15S4
• Molecular Mass: 966.66439
• Monoisotopic Mass: 965.94127786
• SMILES: c1cc2c(cc1S(=O)(=O)O)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Fe]n1c2Nc1[nH]c(N5)c2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)[O-])c1c3ccc(c1)S(=O)(=O)O.O.[Na+].O=O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)S(=O)(=O)O)Nc3n4[Fe]n1c2Nc1[nH]c(c2c1cc(cc2)S(=O)(=O)O)Nc4c1c3ccc(c1)S(=O)(=O)[O-].O=O.O.[Na+]
• InChI: InChI=1S/C32H22N8O12S4.Fe.Na.O2.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;;;1-2;/h1-12,33,36-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;1H2/q-2;+2;+1;;/p-1
• InChIKey: IYWXMOFVRMAAJJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium oxidanone 13,22,31-trisulfo-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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-4-sulfonate hydrate
• IUPAC Traditional name: sodium singlet oxygen 13,22,31-trisulfo-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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-4-sulfonate hydrate
• Synonyms: Iron(III) phthalocyanine-4,4′,4′′,4′′′-tetrasulfonic acid,compound with oxygen monosodium salt hydrate; 酞菁铁(III)-4,4′,4′′,4′′′-四磺酸，与氧气的混合物 单钠盐 水合物

Database IDs

• PubChem SID: 162242762; 24868709
• PubChem CID: 71311350

CALCULATED PROPERTIES

• Acid pKa: -2.2234266
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -5.970372
• LogD (pH = 7.4): -5.9704
• Log P: 3.0848
• Molar Refractivity: 192.9129 cm^3
• Polarizability: 84.44564 Å^3
• Polar Surface Area: 324.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 635 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, 80%
• Empirical Formula (Hill Notation): C32H15FeN8O14S4Na · xH2O

DETAILS

Sigma Aldrich - 452521

Packaging
1 g in glass bottle