nickel(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: 303382
• Molecular Formular: C32H16N8Ni
• Molecular Mass: 571.21644
• Monoisotopic Mass: 570.08513545
• SMILES: c1cc2c3/N=C/4\N=C(/N=c/5\[n-]/c(=N\C6=N/C(=N\c(c2cc1)[n-]3)/c1c6cccc1)/c1c5cccc1)c1c4cccc1.[Ni+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.[Ni+2]
• InChI: InChI=1S/C32H16N8.Ni/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: LVIYYTJTOKJJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(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: nickel(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: Nickel(II) phthalocyanine; 酞菁镍(II)

Database IDs

• CAS Number: 14055-02-8
• EC Number: 237-893-3
• MDL Number: MFCD00041954

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
• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: 45-20/21/22
• Safety Statements: 52-9-20-36/37-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H311-H332-H350
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A