38,40-disodio-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

• ChemBase ID: 138706
• Molecular Formular: C32H20N8Na2
• Molecular Mass: 562.53434
• Monoisotopic Mass: 562.16063124
• SMILES: c1cc2c3n(c(c2cc1)Nc1[nH]c(Nc2n(c(/N=c/4\[nH]/c(=N\3)/c3c4cccc3)c3c2cccc3)[Na])c2c1cccc2)[Na]
• Canonical SMILES: [Na]n1c2Nc3[nH]c(c4c3cccc4)Nc3n(c(/N=c/4\[nH]/c(=N\c1c1c2cccc1)/c1ccccc41)c1c3cccc1)[Na]
• InChI: InChI=1S/C32H20N8.2Na/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;;/h1-16,33,37-38H,(H,36,39,40);;/q-2;2*+1
• InChIKey: ZRJSMVKNBLSCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38,40-disodio-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• IUPAC Traditional name: 38,40-disodio-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• Synonyms: Disodium phthalocyanine; 酞菁钠

Database IDs

• CAS Number: 25476-27-1
• MDL Number: MFCD00066368
• PubChem SID: 24865114; 162232957
• PubChem CID: 71310170

CALCULATED PROPERTIES

• Acid pKa: 13.9952345
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3615732
• LogD (pH = 7.4): -0.77129525
• Log P: 1.1299
• Molar Refractivity: 158.0886 cm^3
• Polarizability: 65.175285 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 649 nm; λmax 721 nm (2nd)

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C32H16N8Na2