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

• ChemBase ID: 147957
• Molecular Formular: C32H22FeN8
• Molecular Mass: 574.41568
• Monoisotopic Mass: 574.13168024
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Fe]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Fe]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Fe/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: KHMFUHSEYZUWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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
• IUPAC Traditional name: 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
• Synonyms: Phthalocyanine iron(II) salt; Iron(II) phthalocyanine; Iron phthalocyanine; 酞菁 亚铁盐; 酞菁铁(II); 酞菁铁

Database IDs

• CAS Number: 132-16-1
• EC Number: 205-047-2
• MDL Number: MFCD00015953
• Beilstein Number: 4121850
• PubChem SID: 162242138; 24863668
• PubChem CID: 71311318

CALCULATED PROPERTIES

• Acid pKa: 13.665797
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 7.8776
• LogD (pH = 7.4): 7.8775997
• Log P: 7.8776
• Molar Refractivity: 151.5446 cm^3
• Polarizability: 66.049706 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 657 nm

Safety Information

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

Product Information

• Purity: ≥80% (Fe)
• Grade: technical
• Compostion: Dye content, ~90%
• Empirical Formula (Hill Notation): C32H16FeN8

DETAILS

Sigma Aldrich - 379549

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 44966

Other Notes
NMR shift reagent for prim. and sec. amines and pyridines1