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N-Xantphos Pd G4

CAT: 0926-DAD10523-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-DAD10523-01Size:50 mg
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CAS Number
1878105-23-7
Smiles
P (C1C=CC=CC=1) (C1C=CC=CC=1) (C1C=CC=C2NC3=CC=CC (=C3OC=12) P (C1C=CC=CC=1) C1C=CC=CC=1) [Pd+2]1 (N (C2=CC=CC=C2C2=CC=CC=[C-]12) C) [O-]S (=O) (=O) C
Molecular Formula
C50H42N2O4P2PdS
Molecular Weight
935.31 g/mol
Controlled
No

Chemical Information

4,6-bis(diphenylphosphanyl)-10H-phenoxazine; [2'-(methylamino)-[1,1'-biphenyl]-2-yl]palladio methanesulfonate
CAS Number1878105-23-7
PubChem CID126956695
IUPAC Name(6-diphenylphosphanyl-10H-phenoxazin-4-yl)-diphenylphosphane;methanesulfonic acid;N-methyl-2-phenylaniline;palladium
Molecular FormulaC50H43N2O4P2PdS-
Molecular Weight936.3
Topological Polar Surface Area96
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count60
Formal Charge-1
Complexity1130
SMILES
CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC4=C3OC5=C(N4)C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7.[Pd]
InChI
InChI=1S/C36H27NOP2.C13H12N.CH4O3S.Pd/c1-5-15-27(16-6-1)39(28-17-7-2-8-18-28)33-25-13-23-31-35(33)38-36-32(37-31)24-14-26-34(36)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h1-26,37H;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;
InChIKey
OQQRQVVPJXWDCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,6-bis(diphenylphosphanyl)-10H-phenoxazine; [2'-(methylamino)-[1,1'-biphenyl]-2-yl]palladio methanesulfonate
CAS: 1878105-23-7
CID: 126956695
Formula: C50H43N2O4P2PdS-
MW: 936.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass935.14536
Monoisotopic Mass935.14536
Topological Polar Surface Area96 Ų
Heavy Atom Count60
Formal Charge-1
Complexity1130
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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