4,13,22,31-tetrakis(phenylsulfanyl)-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: 137594
• Molecular Formular: C56H38N8S4Zn
• Molecular Mass: 1016.59452
• Monoisotopic Mass: 1014.13936926
• SMILES: c1ccc(cc1)Sc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Zn]n1c2Nc1[nH]c(N5)c2c1cc(cc2)Sc1ccccc1)Sc1ccccc1)c1c3ccc(c1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)Sc3ccccc3)Nc3n4[Zn]n1c2Nc1[nH]c(c2c1cc(cc2)Sc1ccccc1)Nc4c1c3ccc(c1)Sc1ccccc1
• InChI: InChI=1S/C56H38N8S4.Zn/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;/h1-32,57,60-64H;/q-2;+2
• InChIKey: QVPULJQQKXMHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,13,22,31-tetrakis(phenylsulfanyl)-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: 4,13,22,31-tetrakis(phenylsulfanyl)-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 2,9,16,23-tetrakis(phenylthio)-29H,31H-phthalocyanine; 2,9,16,23-四(苯硫基)-29H,31H-酞菁锌

Database IDs

• CAS Number: 77447-43-9
• MDL Number: MFCD00192580
• PubChem SID: 162231856; 24866213
• PubChem CID: 71310063

CALCULATED PROPERTIES

• Acid pKa: 13.545047
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 16.7588
• LogD (pH = 7.4): 16.7588
• Log P: 16.7588
• Molar Refractivity: 282.281 cm^3
• Polarizability: 116.90148 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)
• Absorption Wavelength: λmax 692 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, 85%
• Empirical Formula (Hill Notation): C56H32N8S4Zn

DETAILS

Sigma Aldrich - 418234

Packaging
500 mg in glass bottle