4,5,13,14,22,23,31,32-octakis(octyloxy)-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: 146639
• Molecular Formular: C96H150N8O8Zn
• Molecular Mass: 1609.647
• Monoisotopic Mass: 1607.0868058
• SMILES: CCCCCCCCOc1c(cc2c3n4c(c2c1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cc(c(c3)OCCCCCCCC)OCCCCCCCC)c3c2cc(c(c3)OCCCCCCCC)OCCCCCCCC)[Zn]4)c2c1cc(c(c2)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1cc2c(cc1OCCCCCCCC)c1n3c2Nc2[nH]c(c4c2cc(OCCCCCCCC)c(c4)OCCCCCCCC)Nc2n([Zn]3)c(Nc3[nH]c(N1)c1cc(OCCCCCCCC)c(cc31)OCCCCCCCC)c1c2cc(c(c1)OCCCCCCCC)OCCCCCCCC
• InChI: InChI=1S/C96H150N8O8.Zn/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h65-72,97,100-104H,9-64H2,1-8H3;/q-2;+2
• InChIKey: KZTQFTBVNZGZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,13,14,22,23,31,32-octakis(octyloxy)-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: 4,5,13,14,22,23,31,32-octakis(octyloxy)-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 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine; 2,3,9,10,16,17,23,24-八(辛氧基)-29H,31H-酞菁锌

Database IDs

• CAS Number: 261504-18-1
• MDL Number: MFCD00274341
• PubChem SID: 24869591; 162240833
• PubChem CID: 71311225

CALCULATED PROPERTIES

• Acid pKa: 14.137399
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 27.0468
• LogD (pH = 7.4): 27.0468
• Log P: 27.0468
• Molar Refractivity: 461.471 cm^3
• Polarizability: 189.5607 Å^3
• Polar Surface Area: 178.44 Å^2
• Rotatable Bonds: 64
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 677 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C96H144N8O8Zn

DETAILS

Sigma Aldrich - 459720

Packaging
100 mg in glass bottle