AdBrettPhos

• Catalog Number: ACM1160861595
• Product Name: AdBrettPhos
• CAS: 1160861-59-5
• Category: Organic Phosphine Compounds
• Synonyms: Di(adamantan-1-yl)(2',4',6'-triisopropyl-3,6-dimethoxy-2-biphenyl Yl)phosphine; AdBrettPhos, 95%; 2-[Di(1-adamantyl)phosphino]-3,6-dimethoxy-2',4',6'-triisopropylbiphenyl; ZINC101772699; 1160861-59-5
• IUPAC Name: bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
• Molecular Weight: 640.933g/mol
• Molecular Formula: C43H61O2P
• Canonical SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7)OC)OC)C(C)C
• InChI: InChI=1S/C43H61O2P/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3
• InChI Key: NMGHOZQCYNKWBG-UHFFFAOYSA-N
• Application: Ligand used in the palladium-catalyzed amidation of five-membered heterocycles as electrophiles.
• Complexity: 934
• Covalently-Bonded Unit Count: 1
• Exact Mass: 640.441g/mol
• H-Bond Acceptor: 2
• Heavy Atom Count: 46
• Monoisotopic Mass: 640.441g/mol
• Rotatable Bond Count: 9
• Topological Polar Surface Area: 18.5A^2

Custom Q&A

What is the PubChem CID of AdBrettPhos?

The PubChem CID of AdBrettPhos is 60144828.

What is the molecular formula of AdBrettPhos?

The molecular formula of AdBrettPhos is C43H61O2P.

What are the synonyms for AdBrettPhos?

The synonyms for AdBrettPhos are 1160861-59-5, 2-(Di-1-adaMantylphosphino)-3,6-diMethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane, and Phosphine, [3,6-dimethoxy-2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]bis(tricyclo[3.3.1.13,7]dec-1-yl)-.

What is the molecular weight of AdBrettPhos?

The molecular weight of AdBrettPhos is 640.9 g/mol.

How was the molecular weight computed?

The molecular weight was computed by PubChem 2.2.

What is the IUPAC name of AdBrettPhos?

The IUPAC name of AdBrettPhos is bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.

What is the InChI of AdBrettPhos?

The InChI of AdBrettPhos is InChI=1S/C43H61O2P/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3.

What is the InChIKey of AdBrettPhos?

The InChIKey of AdBrettPhos is NMGHOZQCYNKWBG-UHFFFAOYSA-N.

What is the Canonical SMILES of AdBrettPhos?

The Canonical SMILES of AdBrettPhos is CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7)OC)OC)C(C)C.

Is AdBrettPhos canonicalized?

Yes, AdBrettPhos is canonicalized.