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: 147821
• Molecular Formular: C48H30CuN8
• Molecular Mass: 782.3514
• Monoisotopic Mass: 781.1889405
• SMILES: c1cc2c(cc3c4n5c(c3c2)Nc2[nH]c(Nc3n(c(Nc6[nH]c(N4)c4c6cc6c(c4)cccc6)c4c3cc3c(c4)cccc3)[Cu]5)c3c2cc2c(c3)cccc2)cc1
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)c2n3c1Nc1[nH]c(c4c1cc1ccccc1c4)Nc1n([Cu]3)c(Nc3[nH]c(N2)c2cc4ccccc4cc32)c2c1cc1c(c2)cccc1
• InChI: InChI=1S/C48H30N8.Cu/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;/h1-24,49,52-56H;/q-2;+2
• InChIKey: OAKGFLXNTVRIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 2,3-Naphthalocyanine copper(II) salt; Copper(II) 2,3-naphthalocyanine; 2,3-萘醛花青苷 铜(II) 盐; 2,3-萘酞菁铜

Database IDs

• CAS Number: 33273-09-5
• MDL Number: MFCD00134561
• PubChem SID: 24863847; 162242004
• PubChem CID: 71311307

CALCULATED PROPERTIES

• Acid pKa: 13.613898
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 11.0364
• LogD (pH = 7.4): 11.0364
• Log P: 11.0364
• Molar Refractivity: 217.3454 cm^3
• Polarizability: 96.654236 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 692 nm (2nd); λmax-315 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, 85%
• Empirical Formula (Hill Notation): C48H24CuN8

DETAILS

Sigma Aldrich - 381918

Packaging
1 g in glass bottle