4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: 147064
• Molecular Formular: C48H54CuN8
• Molecular Mass: 806.54196
• Monoisotopic Mass: 805.37674127
• SMILES: CC(C)(C)c1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Cu]n1c2Nc1[nH]c(N5)c2c1cc(cc2)C(C)(C)C)C(C)(C)C)c1c3ccc(c1)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)C(C)(C)C)Nc3n4[Cu]n1c2Nc1[nH]c(c2c1cc(cc2)C(C)(C)C)Nc4c1c3ccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C48H54N8.Cu/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;/h13-24,49,52-56H,1-12H3;/q-2;+2
• InChIKey: XECZCHBFHHSRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: 4,13,22,31-tetra-tert-butyl-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: Copper(II) 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine; 2,9,16,23-四-叔丁基-29H,31H-酞菁铜(II)

Database IDs

• CAS Number: 39001-64-4
• MDL Number: MFCD00059117
• PubChem SID: 162241256; 24866479
• PubChem CID: 71311255

CALCULATED PROPERTIES

• Acid pKa: 13.963452
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 13.5364
• LogD (pH = 7.4): 13.5364
• Log P: 13.5364
• Molar Refractivity: 226.2082 cm^3
• Polarizability: 95.42977 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 672 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, 97%
• Empirical Formula (Hill Notation): C48H48CuN8

DETAILS

Sigma Aldrich - 423165

Packaging
250 mg in glass bottle