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AdBrettPhos

An aromatic ether, C56H71F3NO5PPdS, 1,064.641 g/mol. Appears in 1,079 documented reactions.

Organic — aromatic ether, 1,079 documented reactions

Identifiers

Molecular formula
C₅₆H₇₁F₃NO₅PPdS
Molecular weight
1,064.641 g/mol
Exact mass
1063.377753 g/mol
SMILES
COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(<-Nc3ccccc3-c3ccccc32)OS(=O)(=O)C(F)(F)F)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChI
Not recorded
InChIKey
Not recorded
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

logP
14.2106calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
78.93 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
6calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
14calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
267.5932 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.5714calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.0589calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
68
Total atoms, hydrogen included
139
Rings
12
Aromatic rings
4
Stereocentres
10
Formal charge
0

Functional groups

  • Ether

    An oxygen bridging two carbons.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

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

1,079 documented reactions involve AdBrettPhos, 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.

All 40 buchwald–hartwig amination records

Structurally related

Nothing structurally close to AdBrettPhos has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as AdBrettPhos. 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.

1,2-Benzisoxazole

C₇H₅NO, 119.123 g/mol.

Where these values came from

  • chemistry engine

    structure perception

No matching record was found in the currently indexed sources (reference compound database)..

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 A

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C56H71F3NO5PPdS in a calculation, with every element's contribution shown.

Molarity calculator

Grams of AdBrettPhos 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.