(1,3-Dimesitylimidazol-2-ylidene)nickel(0) Bis(di-tert-butyl Fumarate)
Product Information
Molecular Formula
C45H64N2NiO8
Molecular Weight
819.71
Description
(1,3-Dimesitylimidazol-2-ylidene)nickel(0) Bis(di-tert-butyl Fumarate) is a complex utilized in biomedical research for studies related to catalysis.
Synonyms
Ni(IMes)(Di-tert-butyl Fumarate)2||||[1,3-Bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]bis(di-tert-butyl Fumarate) Nickel(0)||||(1,3-Dimesityl-2,3-dihydro-1H-imidazol-2-ylidene)nickel(0) Bis(di-tert-butyl Fumarate)
IUPAC Name
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazoleditert-butyl (E)-but-2-enedioatenickel
SMILES
CC1=CC(=C(C(=C1)C)N2CN(C=C2)C3=C(C=C(C=C3C)C)C)C.CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C.[Ni]
InChI
InChI=1S/C21H26N2.2C12H20O4.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)62*1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-12H,13H2,1-6H32*7-8H,1-6H3/b2*8-7+
InChI Key
NAUZISBIAJSKIT-RKDKPBPFSA-N
Purity
>98.0%(T)
Appearance
Light yellow to Brown powder to crystal
Storage
<0°C
Safety Information
Hazards
H317:
May cause an allergic skin reaction.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H350:
May cause cancer.
H372:
Causes damage to organs through prolonged or repeated exposure.
May cause an allergic skin reaction.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H350:
May cause cancer.
H372:
Causes damage to organs through prolonged or repeated exposure.
Precautionary Statement
P201:
Obtain special instructions before use.
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P284:
[In case of inadequate ventilation] wear respiratory protection. [As modified by IV ATP].
P304+P340:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
P308+P313:
If exposed or concerned:
Get medical advice/attention.
Obtain special instructions before use.
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P284:
[In case of inadequate ventilation] wear respiratory protection. [As modified by IV ATP].
P304+P340:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
P308+P313:
If exposed or concerned:
Get medical advice/attention.
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
14
Exact Mass
820.417259 g/mol
Monoisotopic Mass
820.417259 g/mol
Topological Polar Surface Area
112Ų
Heavy Atom Count
56
Formal Charge
0
Complexity
629
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
4
Compound Is Canonicalized
Yes
