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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene copper

• ChemBase ID: 287441
• Molecular Formular: C32H18CuN8
• Molecular Mass: 578.08492
• Monoisotopic Mass: 577.09504012
• SMILES: c12/c/3=N/C4=N/C(=N\c5[nH]c(/N=C/6\N=C(/N=c(/c1cccc2)\[nH]3)c1c6cccc1)c1ccccc51)/c1ccccc41.[Cu]
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cccc3)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1ccccc31)c1c2cccc1.[Cu]
• InChI: InChI=1S/C32H18N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H,(H2,33,34,35,36,37,38,39,40)
• InChIKey: VVOPUZNLRVJDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene copper
• IUPAC Traditional name: phthalocyanine copper
• Synonyms: Phthalocyanine Copper

Database IDs

• CAS Number: 147-14-8
• MDL Number: MFCD00010719
• PubChem SID: 180672972
• PubChem CID: 57490844

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 13.613623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.489162
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• Molar Refractivity: 155.7314 cm^3
• Polarizability: 62.18881 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Purity: 95+%