9,18,27,36,37,39,40,41-octaaza-38-magnesadecacyclo[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

• ChemBase ID: 150795
• Molecular Formular: C32H22MgN8
• Molecular Mass: 542.87568
• Monoisotopic Mass: 542.18178444
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Mg]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Mg]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2
• InChIKey: YXJZKTNNCGBBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-magnesadecacyclo[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
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-magnesadecacyclo[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
• Synonyms: Phthalocyanine magnesium salt; Magnesium phthalocyanine; Magnesium phthalocyanine; Cyanide Ionophore II; 酞菁 镁盐; 酞菁镁; 酞菁镁; 氰离子载体 II

Database IDs

• CAS Number: 1661-03-6
• EC Number: 216-766-6
• MDL Number: MFCD00041953
• Beilstein Number: 3584903
• PubChem SID: 24865337; 24882408; 24865113; 162244955
• PubChem CID: 71311486

CALCULATED PROPERTIES

• Acid pKa: 14.204094
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 6.9276
• LogD (pH = 7.4): 6.9276
• Log P: 6.9276
• Molar Refractivity: 151.5446 cm^3
• Polarizability: 65.24726 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 668 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (Mg)
• Grade: Selectophore™; technical
• Compostion: Dye content, 90%
• Quality: function tested
• Empirical Formula (Hill Notation): C32H16MgN8

DETAILS

Sigma Aldrich - 402737

Packaging
1 g in glass bottle
10 g in poly bottle

Sigma Aldrich - 40585

Application
Preparation of membrane sensors for cyanide ions1.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH