t-BuXPhos
An aromatic organohalide, C42H55F3NO3PPdS, 848.361 g/mol. Appears in 1,075 documented reactions.
Identifiers
- Molecular formula
- C₄₂H₅₅F₃NO₃PPdS
- Molecular weight
- 848.361 g/mol
- Exact mass
- 847.262723 g/mol
- CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)(C(C)(C)C)->[Pd]2(<-Nc3ccccc3-c3ccccc32)OS(=O)(=O)C(F)(F)F)c(C(C)C)c1
Calculated properties
- logP
- 11.8528
- Topological polar surface area
- 60.47 Ų
- H-bond donors
- 1
- H-bond acceptors
- 4
- Rotatable bonds
- 10
- Molar refractivity
- 212.1892 cm³/mol
- Fraction sp³ carbons
- 0.4286
- QED drug-likeness
- 0.0748
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 52
- Total atoms, hydrogen included
- 107
- Rings
- 4
- Aromatic rings
- 4
- Stereocentres
- 1
- Formal charge
- 0
Functional groups
Halide (C–X)
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
1,075 documented reactions involve t-BuXPhos, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a catalyst
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as t-BuXPhos. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under T
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C42H55F3NO3PPdS in a calculation, with every element's contribution shown.
Molarity calculator
Grams of t-BuXPhos for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.