6,7,15,16,24,25,33,34-octakis(octyloxy)-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

• ChemBase ID: 147848
• Molecular Formular: C96H150N8O8
• Molecular Mass: 1544.267
• Monoisotopic Mass: 1543.1576638
• SMILES: CCCCCCCCOc1c(cc2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2c1)[nH]3)/c1c6cc(c(c1)OCCCCCCCC)OCCCCCCCC)c1c5cc(c(c1)OCCCCCCCC)OCCCCCCCC)c1c4cc(c(c1)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1cc2c3[nH]c(c2cc1OCCCCCCCC)Nc1[nH]c(c2c1cc(OCCCCCCCC)c(c2)OCCCCCCCC)/N=c/1\[nH]/c(=N\c2[nH]c(N3)c3cc(OCCCCCCCC)c(cc23)OCCCCCCCC)/c2cc(OCCCCCCCC)c(cc12)OCCCCCCCC
• InChI: InChI=1S/C96H150N8O8/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/h65-72,97-99,101-102H,9-64H2,1-8H3,(H,100,103,104)
• InChIKey: AZKRDZROXTYGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,15,16,24,25,33,34-octakis(octyloxy)-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• IUPAC Traditional name: 6,7,15,16,24,25,33,34-octakis(octyloxy)-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• Synonyms: 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

Database IDs

• CAS Number: 119457-81-7
• MDL Number: MFCD00674069
• PubChem SID: 162242030; 24869951
• PubChem CID: 71311310

CALCULATED PROPERTIES

• Acid pKa: -0.7913386
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): 26.58789
• LogD (pH = 7.4): 28.120697
• Log P: 29.87936
• Molar Refractivity: 466.7936 cm^3
• Polarizability: 185.19016 Å^3
• Polar Surface Area: 182.02 Å^2
• Rotatable Bonds: 64
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 701 nm

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C96H146N8O8

DETAILS

Sigma Aldrich - 462209

Packaging
250 mg in glass bottle