3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-cupratetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

• ChemBase ID: 149798
• Molecular Formular: C80H94CuN8O8
• Molecular Mass: 1359.19716
• Monoisotopic Mass: 1357.64905951
• SMILES: CCCCOc1c2c3n4c(c2c(c2c1cccc2)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c5c(c3OCCCC)cccc5)OCCCC)c3c2c(c2c(c3OCCCC)cccc2)OCCCC)[Cu]4)c2c1c(c1c(c2OCCCC)cccc1)OCCCC
• Canonical SMILES: CCCCOc1c2c(c(c3c1cccc3)OCCCC)c1n3c2Nc2[nH]c(c4c2c(OCCCC)c2c(c4OCCCC)cccc2)Nc2n([Cu]3)c(Nc3[nH]c(N1)c1c3c(OCCCC)c3c(c1OCCCC)cccc3)c1c2c(OCCCC)c2c(c1OCCCC)cccc2
• InChI: InChI=1S/C80H94N8O8.Cu/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2
• InChIKey: XCPOJQJXGGBMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-cupratetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• IUPAC Traditional name: 3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-cupratetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• Synonyms: 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine copper(II) salt; Copper(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine; 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁 铜(II) 盐; 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁铜

Database IDs

• CAS Number: 155773-67-4
• MDL Number: MFCD00191950
• PubChem SID: 162243960; 24865987
• PubChem CID: 71311428

CALCULATED PROPERTIES

• Acid pKa: 13.664852
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 18.674
• LogD (pH = 7.4): 18.674
• Log P: 18.674
• Molar Refractivity: 380.0398 cm^3
• Polarizability: 160.77222 Å^3
• Polar Surface Area: 178.44 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 853 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, 90%
• Empirical Formula (Hill Notation): C80H88CuN8O8

DETAILS

Sigma Aldrich - 415286

Packaging
100 mg in glass bottle