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Chloro(4-cyanophenyl)[(R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylditertbutylphosphine]nickel(II)

Chloro(4-cyanophenyl)[(R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylditertbutylphosphine]nickel(II)

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Molecular Formula:

C39H44ClFeNNiP2

Molecular Weight:

738.71

CAS Number:

2049086-34-0

Catalog Number:

2049086-34-0

Product Information

Molecular Formula:

C39H44ClFeNNiP2

Molecular Weight:

738.71

Description

Amination of aryl chlorides with ammonia.

Synonyms

SK-J002-1n

IUPAC Name

benzonitrilechloronickelcyclopentaneditert-butyl-[(1R)-1-(2-diphenylphosphanylcyclopentyl)ethyl]phosphaneiron

Canonical SMILES

CC(C)(C)P(C(C)(C)C)C[C]1[C][C][C][C]1P(C2=CC=CC=C2)C3=CC=CC=C3.[Ni+2]C4=CC=C(C#N)C=C4.[C]5[C][C][C][C]5.[Fe]

InChI

InChI=1S/C27H40P2.C7H4N.C5H10.ClH.Fe.Ni/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-238-6-7-4-2-1-3-5-71-2-4-5-3-1/h8-13,15-18,21,24-25H,14,19-20H2,1-7H32-5H1-5H21H/q-1+1/p-1/t21-,24?,25?/m1...../s1

InChI Key

JTNPZFMHJBNIDZ-DSWBINGXSA-M

Flash Point

Not applicable

Purity

≥95%

Appearance

Powder or Solid

Safety Information

Hazards

H315 - H361d - H410

Precautionary Statement

P201 - P273 - P302 + P352 - P308 + P313

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

747.212280 g/mol

Monoisotopic Mass

747.212280 g/mol

Topological Polar Surface Area

23.8Å²

Heavy Atom Count

Formal Charge

-1

Complexity

670

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

The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Chloro(4-cyanophenyl)[(R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylditertbutylphosphine]nickel(II)

Product Information

Safety Information

Computed Properties

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