5,14,23,32-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: 158560
• Molecular Formular: C56H34N8S4
• Molecular Mass: 947.18276
• Monoisotopic Mass: 946.17892713
• SMILES: c1ccc(cc1)Sc1cccc2c1C1=N/C/2=N\c2[nH]c(/N=C\3/c4c(cccc4Sc4ccccc4)C(=N3)/N=c/3\[nH]/c(=N\1)/c1c3c(ccc1)Sc1ccccc1)c1c2c(ccc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1cccc2c1C1=N/C/2=N\c2[nH]c(c3c2c(ccc3)Sc2ccccc2)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1cccc(c31)Sc1ccccc1)c1cccc(c21)Sc1ccccc1
• InChI: InChI=1S/C56H34N8S4/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34/h1-32H,(H2,57,58,59,60,61,62,63,64)
• InChIKey: SZGLSFRWHKISCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14,23,32-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: 5,14,23,32-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: 1,8,15,22-Tetrakis(phenylthio)-29H,31H-phthalocyanine; 1,8,15,22-四(苯硫基)-29H,31H-酞菁

Database IDs

• CAS Number: 77492-98-9
• MDL Number: MFCD00192483
• PubChem SID: 162252696; 24866210
• PubChem CID: 25077525

CALCULATED PROPERTIES

• Acid pKa: 13.355913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 15.244161
• LogD (pH = 7.4): 15.244161
• Log P: 15.244161
• Molar Refractivity: 286.4678 cm^3
• Polarizability: 112.82117 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 711 nm; λmax 738 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