λ2-cobalt(2+) ion 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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide

• ChemBase ID: 303595
• Molecular Formular: C32H16CoN8
• Molecular Mass: 571.45624
• Monoisotopic Mass: 571.08298755
• SMILES: c1cc2c3/N=C/4\N=C(/N=c/5\[n-]/c(=N\C6=N/C(=N\c(c2cc1)[n-]3)/c1c6cccc1)/c1c5cccc1)c1c4cccc1.[Co+2]
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[n-]c(c3c2cccc3)/N=C/2\N=C(/N=c/3\[n-]/c(=N\1)/c1ccccc31)c1c2cccc1.[Co+2]
• 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: λ^2-cobalt(2+) ion 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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide
• IUPAC Traditional name: λ^2-cobalt(2+) ion 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(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide
• Synonyms: Phthalocyanine cobalt(II) salt; Cobalt(II) phthalocyanine; 酞菁钴(II)

Database IDs

• CAS Number: 3317-67-7
• EC Number: 222-012-7
• MDL Number: MFCD00010718

CALCULATED PROPERTIES

• Acid pKa: 13.613623
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.489162
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• Molar Refractivity: 156.9528 cm^3
• Polarizability: 61.644337 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43-68
• Safety Statements: 36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

REFERENCES

• Catalyzes the reduction of alkenes, alkyl halides, nitro and nitroso groups with sodium borohydride in ethanol: Angew. Chem. Int. Ed., 20, 473 (1981).
• Readily forms crystalline Li or Na anions. The Li anion can be used for the selective reduction of both aliphatic and aromatic nitro groups to amines in the presence of olefinic, nitrile, carbonyl or aryl halide functionality. The reaction is useful in the Friedlaender quinoline synthesis, in which an ortho-nitro benzaldehyde is reduced in situ and reacted with an ɑ-methylene ketone: Angew. Chem. Int. Ed., 20, 208 (1981).