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: 150221
• Molecular Formular: C32H22N8Zn
• Molecular Mass: 583.95068
• Monoisotopic Mass: 582.12588474
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Zn]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Zn]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Zn/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: HWGBIYRHUYSAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: Phthalocyanine zinc salt; Zinc phthalocyanine; 酞菁 锌盐; 酞菁锌

Database IDs

• CAS Number: 14320-04-8
• EC Number: 238-262-5
• MDL Number: MFCD00041955
• Beilstein Number: 4121852
• PubChem SID: 162244382; 24860701; 24890310
• PubChem CID: 71311454

CALCULATED PROPERTIES

• Acid pKa: 13.665797
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 6.7276
• LogD (pH = 7.4): 6.7275996
• Log P: 6.7276
• Molar Refractivity: 151.5446 cm^3
• Polarizability: 66.28717 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 701 nm
• Orbital energy: HOMO 5.17 eV (CV); LUMO 3.78 eV (CV)

Safety Information

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

Product Information

• Purity: ≥90% (Zn)
• Grade: technical
• Compostion: Dye content, 97%
• OPV Device Performance: ITO/ZnPc:P60 (1:1)/Bphen/Ag1• Short-circuit current density (Jsc): 11.7 mA/cm2• Open-circuit voltage (Voc): 0.54 V• Fill Factor (FF): 0.62• Power Conversion Efficiency (PCE): 3.9 %
• Empirical Formula (Hill Notation): C32H16N8Zn

DETAILS

Sigma Aldrich - 341169

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 96490

Other Notes
Zn-Pc has recently found interest as a photosensitizer suitable for photodynamic therapy1