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Adbrettphos Pd G3

CAT: 0127-IN10334-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-IN10334-01Size:100 mg
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CAS Number
1445972-29-1
MDL Number
MFCD27952546
Purity
98%
Smiles
COc1ccc(OC)c(c1P(C23CC4CC(CC(C4)C2)C3)C56CC7CC(CC(C7)C5)C6)c8c(cc(cc8C(C)C)C(C)C)C(C)C.CS(=O)(=O)O[Pd]c9ccccc9c%10ccccc%10N

Chemical Information

Methanesulfonato[2-(di-1-adamantylphosphino)-3,6-dimethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)
CAS Number1445972-29-1
PubChem CID155882747
IUPAC Namebis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
Molecular FormulaC56H75NO5PPdS+
Molecular Weight1011.7
Topological Polar Surface Area82.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count65
Formal Charge1
Complexity1630
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2[PH+](C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2[NH-].[Pd+2]
InChI
InChI=1S/C43H61O2P.C12H9N.CH4O3S.Pd/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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKey
MQXKPUBRAYCAQA-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Methanesulfonato[2-(di-1-adamantylphosphino)-3,6-dimethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)
CAS: 1445972-29-1
CID: 155882747
Formula: C56H75NO5PPdS+
MW: 1011.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1011.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass1010.41384
Monoisotopic Mass1010.41384
Topological Polar Surface Area82.2 Ų
Heavy Atom Count65
Formal Charge1
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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CatalogName
260392-01AdBrettPhos

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