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[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride

[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride

Inquiry

Molecular Formula:

C45H51Cl2N2NiP

Molecular Weight:

780.47

CAS Number:

903592-98-3

Catalog Number:

903592-98-3

Product Information

Molecular Formula:

C45H51Cl2N2NiP

Molecular Weight:

780.47

Description

1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]triphenylphosphine Nickel(II) Dichloride, an inherently complex biochemical, functions predominantly as an efficient provocateur in the intricate ballet of cross-coupling reactions.

Synonyms

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-lambda5-phosphane; dichloronickel; 1,3-Bis[2,6-di(propan-2-yl)phenyl]-2-(triphenyl-lambda~5~-phosphanylidene)-2,3-dihydro-1H-imidazole--dichloronickel (1/1)

IUPAC Name

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphanedichloronickel

Canonical SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)N2C=CN(C2=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=C(C=CC=C6C(C)C)C(C)C.Cl[Ni]Cl

InChI

InChI=1S/C45H51N2P.2ClH.Ni/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-35H,1-8H32*1H/q+2/p-2

InChI Key

IGLKEXXECLLIAD-UHFFFAOYSA-L

Purity

>98.0%(T)

Appearance

Yellow to Amber to Dark red powder to crystal

Safety Information

Hazards

H315:
Causes skin irritation.
H317:
May cause an allergic skin reaction.
H319:
Causes serious eye irritation.
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.
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

778.252034 g/mol

Monoisotopic Mass

778.252034 g/mol

Topological Polar Surface Area

6.5Å²

Heavy Atom Count

Formal Charge

Complexity

953

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
TW-202130635-A	Newly substituted ring-condensed compounds	2019-10-25
JP-2020111737-A	Conjugated polymer, film forming composition, organic thin film, and organic semiconductor device	2019-01-09
WO-2019240033-A1	Method for producing dicyclohexanedicarboxylic acid diester and method for producing dicyclohexanedicarboxylic acid	2018-06-11
CN-112272661-A	Method for producing dicyclohexyldicarboxylic acid diester and method for producing dicyclohexyldicarboxylic acid	2018-06-11
JP-WO2019035408-A1	Method for producing compound	2017-08-18
WO-2019035408-A1	Method of producing compound	2017-08-18
JP-WO2017094872-A1	UV absorber	2015-12-02
JP-2016121280-A	Conductive polymer, process for producing the same, conductive composition, paint, antistatic coating, and electronic member	2014-12-25
US-2015183893-A1	Bridged Bis(Indenyl) Transitional Metal Complexes, Production, and Use Thereof	2013-12-19
US-9944665-B2	Bridged bis(indenyl) transitional metal complexes, production, and use thereof	2013-12-19

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The dilution calculator equation

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