BrettPhos Pd G3

An aromatic ether, C48H66NO5PPdS, 906.519 g/mol.

Organic — aromatic ether

Identifiers

Molecular formula: C₄₈H₆₆NO₅PPdS
Molecular weight: 906.519 g/mol
Exact mass: 905.343418 g/mol
SMILES: COc1ccc(OC)c(P(C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)O[Pd]c1ccccc1-c1ccccc1N
InChI: InChI=1S/C35H53O2P.C12H10N.CH4O3S.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;;;+1/p-1
InChIKey: PQYBJDCHLVJYSD-UHFFFAOYSA-M

Open in ReactionLens Use in reaction prediction

Calculated properties

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

logP: 12.0484calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 87.85 Å²calculated · 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: 13calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 239.4022 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.5calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.0817calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon48 atoms · 63.6% by mass
Pd Palladium1 atom · 11.7% by mass
O Oxygen5 atoms · 8.8% by mass
H Hydrogen66 atoms · 7.3% by mass
S Sulfur1 atom · 3.5% by mass
P Phosphorus1 atom · 3.4% by mass
N Nitrogen1 atom · 1.5% by mass

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: 123
Rings: 6
Aromatic rings: 4
Stereocentres: 0
Formal charge: 0

Functional groups

Ether
An oxygen bridging two carbons.
Primary aromatic amine
An –NH2 group attached directly to an aromatic ring, as in aniline. Much less basic than an alkyl amine, because the lone pair is delocalised into the ring.
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

No documented reaction with a written procedure and a source involves BrettPhos Pd G3 yet.

Structurally related

Nothing structurally close to BrettPhos Pd G3 has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as BrettPhos Pd G3. 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.

1,4-Dioxane

C₄H₈O₂, 88.106 g/mol.

1,3-Oxazol-4-ylmethanol

used as a reactant

C₄H₅NO₂, 99.089 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.