3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecafluoro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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: 145641
• Molecular Formular: C32H6F16N8Zn
• Molecular Mass: 871.7980912
• Monoisotopic Mass: 869.97513575
• SMILES: c12c3n4c(c1c(c(c(c2F)F)F)F)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c(c(c3F)F)F)F)c3c2c(c(c(c3F)F)F)F)[Zn]4)c2c1c(c(c(c2F)F)F)F
• Canonical SMILES: Fc1c(F)c2c3Nc4[nH]c(c5c4c(F)c(F)c(c5F)F)Nc4n5[Zn]n3c(c2c(c1F)F)Nc1[nH]c(Nc5c2c4c(F)c(c(c2F)F)F)c2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C32H6F16N8.Zn/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/h49,52-56H;/q-2;+2
• InChIKey: KJJLIKJFHWXLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecafluoro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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: 3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecafluoro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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: Zinc 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecafluoro-29H,31H-phthalocyanine; 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-十六氟-29H,31H-酞菁锌

Database IDs

• CAS Number: 31396-84-6
• MDL Number: MFCD00216667
• PubChem SID: 162239845; 24868127
• PubChem CID: 71311178

CALCULATED PROPERTIES

• Acid pKa: 14.197055
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 8.9596
• LogD (pH = 7.4): 8.9595995
• Log P: 8.9596
• Molar Refractivity: 155.007 cm^3
• Polarizability: 62.794186 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 686 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C32F16N8Zn

DETAILS

Sigma Aldrich - 444529

Packaging
1 g in glass bottle
Application
Used in a study of photodynamic tumor therapy.1,2