BrettPhos

• CAS: 1070663-78-3
• Catalog Number: ACM1070663783
• Category: Other Phosphine Ligands
• Molecular Weight: 536.78
• Molecular Formula: C35H53O2P
• Synonyms: Dicyclohexyl-(2',4',6'-triisopropyl-3,6-dimethoxy-biphenyl-2-yl)-phosphane; BrettPhos; 2-(Dicyclohexylphosphino)-3,6-dimethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl; ZINC43220891; ST24046493; 2-DICYCLOHEXYLPHOSPHINO-2',4',6'-TRIISOPROPYL-3,6-DIMETHOXYBIPHENYL; AS-19342; 2-(Dicyclohexylphosphino)3,6-dimethoxy-2 inverted exclamation marka,4 inverted exclamation marka,6 inverted exclamation marka-triisopropyl-1,1 inverted exclamation marka-biphenyl; 2-(dicyclohexylphosphino)-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl
• IUPAC Name: Dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
• Canonical SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C
• InChI: InChI=1S/C35H53O2P/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/h19-25,27-28H,9-18H2,1-8H3
• InChI Key: WDVGNXKCFBOKDF-UHFFFAOYSA-N
• Application: Ligand for palladium-catalyzed cross-coupling reactions using aryl mesylates with electron-deficient anilines.; Ligand for palladium-catalyzed cross-coupling of primary arylamines at low catalyst loading.; Ligand for palladium-catalyzed cross-coupling of aryl iodides and primary amines.; Ligand for the Suziki-Miyaura coupling of tosylates and mesylates.; Ligand for the palladium-catalyzed trifluoromethylation of aryl chlorides.; Ligand for the palladium-catalyzed formation of aryl-SCF3 compounds from aryl bromides.; Ligand for the nickel-catalyzed cross-coupling of styrenyl epoxides with boronic acids.; Ligand for the palladium-catalyzed intramolecular CH difluoroalkylation.
• Complexity: 643
• Covalently-Bonded Unit Count: 1
• Exact Mass: 536.378g/mol
• H-Bond Acceptor: 2
• Heavy Atom Count: 38
• Monoisotopic Mass: 536.378g/mol
• Rotatable Bond Count: 9
• Topological Polar Surface Area: 18.5A^2
• UNII: 4NJ39STQ41

Custom Q&A

What is the molecular formula of BrettPhos?

The molecular formula of BrettPhos is C35H53O2P.

When was BrettPhos created and last modified?

BrettPhos was created on 2009-01-12 and last modified on 2023-12-30.

What is the molecular weight of BrettPhos?

The molecular weight of BrettPhos is 536.8 g/mol.

What are some synonyms of BrettPhos?

Some synonyms of BrettPhos include Dicyclohexyl(2',4',6'-triisopropyl-3,6-dimethoxy-[1,1'-biphenyl]-2-yl)phosphine and Brettphos phosphine ligand.

What is the IUPAC name of BrettPhos?

The IUPAC name of BrettPhos is dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.

What is the InChIKey of BrettPhos?

The InChIKey of BrettPhos is WDVGNXKCFBOKDF-UHFFFAOYSA-N.

What is the Canonical SMILES of BrettPhos?

The Canonical SMILES of BrettPhos is CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.

How many hydrogen bond acceptors does BrettPhos have?

BrettPhos has 2 hydrogen bond acceptors.

What is the XLogP3-AA value of BrettPhos?

The XLogP3-AA value of BrettPhos is 10.1.

How many rotatable bond counts does BrettPhos have?

BrettPhos has 9 rotatable bond counts.