9,18,27,36,37,39,40,41-octaaza-38-cobaltadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

• ChemBase ID: 112018
• Molecular Formular: C32H16CoN8
• Molecular Mass: 571.45624
• Monoisotopic Mass: 571.08298755
• SMILES: [Co]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2ccccc62)n15)c1ccccc41
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Co]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2
• InChI: InChI=1S/C32H16N8.Co/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;/q-2;+2
• InChIKey: MPMSMUBQXQALQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-cobaltadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-cobaltadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• Synonyms: PHTHALOCYANINE, COBALT

Database IDs

• CAS Number: 3317-67-7
• EC Number: 222-012-7
• PubChem SID: 162096824
• PubChem CID: 2734991

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.3127995
• LogD (pH = 7.4): 6.3128
• Log P: 6.3128
• Molar Refractivity: 156.9528 cm^3
• Polarizability: 64.35662 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:40-42/43-68
• Safety Statements: S:22-29-36/37/39-46-53

DETAILS

MP Biomedicals - 05222213

MP Biomedicals Rare Chemical collection