Bis{[2-(diadamantylphosphino)-3-methoxy-2,4,6-tri-i-propyl-3-(2,3,5,6-tetrafluoro-4-butylphenyl)-1,1-biphenyl]palladium(0)}1,5-cyclooctadiene

Catalog Number	ACM1805783510-1
CAS	1805783-51-0
Synonyms	AlPhos palladium complex
Molecular Weight	1951.13
Molecular Formula	C112H146F8O2P2Pd2
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.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.C1CC=CCCC=C1.[Pd].[Pd]
InChI	InChI=1S/2C52H67F4OP.C8H12.2Pd/c2*1-9-10-12-38-46(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;1-2-4-6-8-7-5-3-1;/h2*11,13-14,21,28-36H,9-10,12,15-20,22-27H2,1-8H3;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChI Key	VFZWOCALMAXSHW-JXNOXZOESA-N
Purity	98%
Appearance	Yellow green solid
Complexity	1350
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	1951.87776
Heavy Atom Count	126
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	0
Isomeric 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(C5)C6)C78CC9CC(C7)CC(C8)C9)C(C)C)C(C)C)F)F.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(C5)C6)C78CC9CC(C7)CC(C8)C9)C(C)C)C(C)C)F)F.C1/C=C\CC/C=C\C1.[Pd].[Pd]
Monoisotopic Mass	1948.87399
Rotatable Bond Count	24
Topological Polar Surface Area	18.5 Ų