AlPhos

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Product Information

Molecular Formula:
C52H67F4OP
Molecular Weight:
815.06
Description
The Pd catalyst of this ligand catalyzes the fluorination of a variety of activated aryl and heteroaryl triflates and bromides with high regioselectivity at room temperature.
Synonyms
Di-1-adamantyl(4″-butyl-2″,3″,5″,6″-tetrafluoro-2',4',6'-triisopropyl-2-methoxy-meta-terphenyl)phosphine
IUPAC Name
bis(1-adamantyl)-[2-[3-(4-butyl-2,3,5,6-tetrafluorophenyl)-2,4,6-tri(propan-2-yl)phenyl]-6-methoxyphenyl]phosphane
Canonical SMILES
CCCCC1=C(C(=C(C(=C1F)F)C2=C(C=C(C(=C2C(C)C)C3=C(C(=CC=C3)OC)P(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C(C)C)C(C)C)F)F
InChI
InChI=1S/C52H67F4OP/c1-9-10-12-38-46(53)48(55)45(49(56)47(38)54)44-40(29(4)5)21-39(28(2)3)43(42(44)30(6)7)37-13-11-14-41(57-8)50(37)58(51-22-31-15-32(23-51)17-33(16-31)24-51)52-25-34-18-35(26-52)20-36(19-34)27-52/h11,13-14,21,28-36H,9-10,12,15-20,22-27H2,1-8H3
InChI Key
ALWIRDZSIXWCBO-UHFFFAOYSA-N
Melting Point
218-223 °C
Purity
≥95%

Computed Properties

XLogP3
15.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
12
Exact Mass
814.48656640 g/mol
Monoisotopic Mass
814.48656640 g/mol
Topological Polar Surface Area
9.2Ų
Heavy Atom Count
58
Formal Charge
0
Complexity
1270
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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