38-chloro-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: 147691
• Molecular Formular: C32H22ClFeN8
• Molecular Mass: 609.86868
• Monoisotopic Mass: 609.10053292
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Fe]4Cl)c2c1cccc2
• Canonical SMILES: Cl[Fe]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H22N8.ClH.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;1H;/q-2;;+3/p-1
• InChIKey: KSPKDZXGLYWJQJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-chloro-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: 38-chloro-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(III) monochloride salt; Iron(III) phthalocyanine chloride; 酞菁 单氯化铁(III) 盐; 氯酞花青铁(III)

Database IDs

• CAS Number: 14285-56-4
• EC Number: 238-199-3
• MDL Number: MFCD00134503
• Beilstein Number: 1200456
• PubChem SID: 24863671

CALCULATED PROPERTIES

• Acid pKa: 13.534352
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 8.5121
• LogD (pH = 7.4): 8.512099
• Log P: 8.5121
• Molar Refractivity: 157.6809 cm^3
• Polarizability: 68.187195 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 654 nm

Safety Information

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

Product Information

• Compostion: Dye content, ~95%
• Empirical Formula (Hill Notation): C32H16ClFeN8

DETAILS

Sigma Aldrich - 379573

Application
Iron catalyst for highly stereoselective C-H Amination reactions1
Packaging
10 g in glass bottle