Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine

Product Information

Molecular Formula:
C64H80N8NiO8
Molecular Weight:
1148.06
Description
Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine has potent anti-tumor and anti-cancer properties and is a potential candidate probiotic for patients with breast, lung and ovarian cancer. body drugs. Preliminary research suggests the compound may block cancer proliferation and trigger apoptosis.
Synonyms
1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine nickel(II) salt
IUPAC Name
nickel(2+)5,8,14,17,23,26,32,35-octabutoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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
Canonical SMILES
CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C([N-]5)N=C7C8=C(C=CC(=C8C(=N7)N=C2[N-]3)OCCCC)OCCCC)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC.[Ni+2]
InChI
InChI=1S/C64H80N8O8.Ni/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3/q-2+2
InChI Key
JFVRZEMMDHQJPH-UHFFFAOYSA-N
Melting Point
288-293 °C (lit.)
Flash Point
Not applicable

Safety Information

Hazards
H317
Precautionary Statement
P280

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
32
Exact Mass
1146.545253 g/mol
Monoisotopic Mass
1146.545253 g/mol
Topological Polar Surface Area
150Ų
Heavy Atom Count
81
Formal Charge
0
Complexity
1830
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
2
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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