6,15,24,33-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

• ChemBase ID: 158553
• Molecular Formular: C56H34N8S4
• Molecular Mass: 947.18276
• Monoisotopic Mass: 946.17892713
• SMILES: c1ccc(cc1)Sc1ccc2c(c1)C1=N/C/2=N\c2[nH]c(/N=C\3/c4cc(ccc4C(=N3)/N=c/3\[nH]/c(=N\1)/c1c3cc(cc1)Sc1ccccc1)Sc1ccccc1)c1c2cc(cc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cc(cc3)Sc2ccccc2)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1ccc(cc31)Sc1ccccc1)c1c2cc(cc1)Sc1ccccc1
• InChI: InChI=1S/C56H34N8S4/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/h1-32H,(H2,57,58,59,60,61,62,63,64)
• InChIKey: RHYBFKMCKVGBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,15,24,33-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• IUPAC Traditional name: 6,15,24,33-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• Synonyms: 2,9,16,23-Tetrakis(phenylthio)-29H,31H-phthalocyanine; 2,9,16,23-四(苯硫基)-29H,31H-酞菁

Database IDs

• CAS Number: 77474-65-8
• MDL Number: MFCD00192484
• PubChem SID: 162252689; 24866211
• PubChem CID: 25077526

CALCULATED PROPERTIES

• Acid pKa: 13.496524
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 15.24416
• LogD (pH = 7.4): 15.244161
• Log P: 15.244161
• Molar Refractivity: 286.4678 cm^3
• Polarizability: 112.7986 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 683 nm; λmax 715 nm (2nd)

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, 90%
• Empirical Formula (Hill Notation): C56H34N8S4