tBuBrettPhos Pd G3

Catalog Number	ACM1536473729-1
CAS	1536473-72-9
Structure
Synonyms	Ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline
Molecular Weight	855.4
Molecular Formula	C44H63NO5PPdS
Canonical SMILES	CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChI	InChI=1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;
InChI Key	VKLHIPFGYVFUGT-UHFFFAOYSA-N
Melting Point	119-131 °C
Purity	98%
Appearance	Solid
Application	Palladium catalyst used for the arylation of primary amides. Palladium catalyst used for the synthesis of N-aryl carbamates. Palladium catalyst used for the N-monoarylation of amidines. Palladium catalyst used for the cross-coupling of aryl chlorides and triflates with sodium cyanate - a practical synthesis of unsymmetrical ureas. Palladium catalyst used in the synthesis of imidazo[4,5-b]pyridines and imidazo[4,5]pyrazines through amidation of 2-chloro-3-amino-heterocycles. Palladium catalyst used in the N-arylation of 2-aminothiazoles Palladium catalyst used in the synthesis of diarylethers under mild conditions. Palladium catalyst used in the hydroxylation of aryl and heteroaryl halides.
Exact Mass	854.31994
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Monoisotopic Mass	854.31994
Rotatable Bond Count	10
Topological Polar Surface Area	107 Ų

Q&A

What is the molecular formula of tBuBrettPhos Pd G3?

The molecular formula of tBuBrettPhos Pd G3 is C44H63NO5PPdS.

When was tBuBrettPhos Pd G3 created?

tBuBrettPhos Pd G3 was created on March 1, 2015.

What is the molecular weight of tBuBrettPhos Pd G3?

The molecular weight of tBuBrettPhos Pd G3 is 855.4 g/mol.

What are the component compounds of tBuBrettPhos Pd G3?

The component compounds of tBuBrettPhos Pd G3 include Methanesulfonic Acid, 2-Aminobiphenyl, Palladium, and Di-tert-butyl(2',4',6'-triisopropyl-3,6-dimethoxy-[1,1'-biphenyl]-2-yl)phosphine.

What is the IUPAC name of tBuBrettPhos Pd G3?

The IUPAC name of tBuBrettPhos Pd G3 is ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline.

What is the InChI key of tBuBrettPhos Pd G3?

The InChI key of tBuBrettPhos Pd G3 is VKLHIPFGYVFUGT-UHFFFAOYSA-N.

What is the Canonical SMILES of tBuBrettPhos Pd G3?

The Canonical SMILES of tBuBrettPhos Pd G3 is CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd].

What is the CAS number of tBuBrettPhos Pd G3?

The CAS number of tBuBrettPhos Pd G3 is 1536473-72-9.

How many hydrogen bond acceptor counts does tBuBrettPhos Pd G3 have?

tBuBrettPhos Pd G3 has 7 hydrogen bond acceptor counts.

What is the topological polar surface area of tBuBrettPhos Pd G3?

The topological polar surface area of tBuBrettPhos Pd G3 is 107 Ų.