5,8,14,17,23,26,32,35-octabutoxy-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: 150243
• Molecular Formular: C64H86N8O8
• Molecular Mass: 1095.41644
• Monoisotopic Mass: 1094.65686175
• SMILES: CCCCOc1c2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2c(cc1)OCCCC)[nH]3)/c1c6c(ccc1OCCCC)OCCCC)c1c5c(ccc1OCCCC)OCCCC)c1c4c(ccc1OCCCC)OCCCC
• Canonical SMILES: CCCCOc1ccc(c2c1c1[nH]c2Nc2[nH]c(c3c2c(OCCCC)ccc3OCCCC)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1c(OCCCC)ccc(c31)OCCCC)/c1c(OCCCC)ccc(c21)OCCCC)OCCCC
• InChI: InChI=1S/C64H86N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32,65-67,69-70H,9-24,33-40H2,1-8H3,(H,68,71,72)
• InChIKey: YXEYDJNTAQEGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8,14,17,23,26,32,35-octabutoxy-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: 5,8,14,17,23,26,32,35-octabutoxy-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: 1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine; 1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁

Database IDs

• CAS Number: 116453-73-7
• MDL Number: MFCD00134589
• Beilstein Number: 4289491
• PubChem SID: 24863639; 162244404
• PubChem CID: 71311457

CALCULATED PROPERTIES

• Acid pKa: 7.520036
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): 13.642025
• LogD (pH = 7.4): 15.288077
• Log P: 15.653163
• Molar Refractivity: 319.5616 cm^3
• Polarizability: 126.16339 Å^3
• Polar Surface Area: 182.02 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 221 °C (dec.)(lit.)
• Absorption Wavelength: λmax 762 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, 95%
• Empirical Formula (Hill Notation): C64H82N8O8

DETAILS

Sigma Aldrich - 383805

Packaging
1 g in glass bottle