3,6,12,15,21,24,30,33-octabutoxy-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: 150465
• Molecular Formular: C64H86N8O8Zn
• Molecular Mass: 1160.79644
• Monoisotopic Mass: 1158.58600375
• SMILES: CCCCOc1c2c3n4c(c2c(cc1)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(ccc3OCCCC)OCCCC)c3c2c(ccc3OCCCC)OCCCC)[Zn]4)c2c1c(ccc2OCCCC)OCCCC
• Canonical SMILES: CCCCOc1ccc(c2c1c1Nc3[nH]c(c4c3c(OCCCC)ccc4OCCCC)Nc3n4[Zn]n1c2Nc1[nH]c(c2c1c(OCCCC)ccc2OCCCC)Nc4c1c3c(OCCCC)ccc1OCCCC)OCCCC
• InChI: InChI=1S/C64H86N8O8.Zn/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;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;/q-2;+2
• InChIKey: JQWQHVLKORFISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,12,15,21,24,30,33-octabutoxy-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: 3,6,12,15,21,24,30,33-octabutoxy-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: 1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine zinc salt; Zinc 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine; 1,4,8,11,15,18,22,25-八丁氧基酞菁 锌盐; 1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁锌

Database IDs

• CAS Number: 107227-89-4
• MDL Number: MFCD00192579
• PubChem SID: 162244626; 24863640
• PubChem CID: 71311467

CALCULATED PROPERTIES

• Acid pKa: 13.85054
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 14.3652
• LogD (pH = 7.4): 14.3652
• Log P: 14.3652
• Molar Refractivity: 314.239 cm^3
• Polarizability: 130.58932 Å^3
• Polar Surface Area: 178.44 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)
• Absorption Wavelength: λmax 736 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C64H80N8O8Zn

DETAILS

Sigma Aldrich - 383813

Packaging
25 mg in glass bottle