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XantPhos Pd G2 32

An aromatic ether, C51H42ClNOP2Pd, 888.724 g/mol. Appears in 96 documented reactions across 8 classes.

Organic — aromatic ether, 96 documented reactions

Identifiers

Molecular formula
C₅₁H₄₂ClNOP₂Pd
Molecular weight
888.724 g/mol
Exact mass
887.146502 g/mol
SMILES
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(c1ccccc1)(c1ccccc1)->[Pd]1(Cl)<-Nc2ccccc2-c2ccccc21
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
10.432calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
26.33 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
2calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
9calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
244.2754 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.0588calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.0873calculated · 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
57
Total atoms, hydrogen included
99
Rings
9
Aromatic rings
8
Stereocentres
1
Formal charge
0

Functional groups

  • Ether

    An oxygen bridging two carbons.

  • 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

96 documented reactions involve XantPhos Pd G2 32, each with a written procedure and a source across 8 classes. A few from each are shown.

Palladium-catalysed enolate arylation

Palladium-catalysed enolate arylation · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Buchwald–Hartwig etherification

Buchwald–Hartwig etherification · as a reagent

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 reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Suzuki–Miyaura coupling

Suzuki–Miyaura coupling · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Sonogashira coupling

Sonogashira coupling · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Mizoroki–Heck reaction

Mizoroki–Heck reaction · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Buchwald–Hartwig phosphination

Buchwald–Hartwig phosphination · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Buchwald–Hartwig thioetherification

Buchwald–Hartwig thioetherification · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Palladium-catalysed enolate arylation

Palladium-catalysed enolate arylation · as a reagent

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

All 5 palladium-catalysed enolate arylation recordsAll 5 buchwald–hartwig etherification recordsAll 5 buchwald–hartwig amination recordsAll 5 suzuki–miyaura coupling recordsAll 5 sonogashira coupling recordsAll 5 mizoroki–heck reaction recordsAll 5 buchwald–hartwig phosphination recordsAll 5 buchwald–hartwig thioetherification records

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)

C39H32OP2

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as XantPhos Pd G2 32. 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.

1,8-Diazabicyclo(5.4.0)undec-7-ene

C₉H₁₆N₂, 152.241 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 X

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

Molar mass calculator

Work with C51H42ClNOP2Pd in a calculation, with every element's contribution shown.

Molarity calculator

Grams of XantPhos Pd G2 32 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.