2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)

Product Information

Molecular Formula:
C36H44N4Ni
Molecular Weight:
591.45
Description
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II) is a nickel complex specifically used in biomedical research, often for photodynamic therapy. Its unique ability to generate singlet oxygen upon photoexcitation facilitates cancer cell therapy research.
Synonyms
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II); nickel(2+); 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide; nickel(II) 2-3-7-8-12-13-17-18-(octaethyl)porphyrin; 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphinenickel(II); 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II), 97%
IUPAC Name
nickel(2+)2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
Canonical SMILES
CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(=C3CC)CC)CC.[Ni+2]
InChI
InChI=1S/C36H44N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20H,9-16H2,1-8H3/q-2+2
InChI Key
DIGQQRGHPATISA-UHFFFAOYSA-N
Flash Point
Not applicable
Purity
97%

Safety Information

Hazards
H302 + H312 + H332
Precautionary Statement
P280 - P301 + P312 + P330 - P302 + P352 + P312 - P304 + P340 + P312

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
8
Exact Mass
590.291939 g/mol
Monoisotopic Mass
590.291939 g/mol
Topological Polar Surface Area
26.7Ų
Heavy Atom Count
41
Formal Charge
0
Complexity
1150
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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