chempirical

Methanesulfonato[4,5-bis(diphenylphosphino)-9,9-dimethylxanthene](2'-methylamino-1,1'-biphenyl-2-yl)palladium(II)

C52H43NO4P2PdSCAS 1621274-19-8946.35 g/mol

Open in Covalent MOL file
POSOOO−PHNC−Pd2+
EtherPhosphineSecondary amineSulfonic acid

Properties

Molecular formula
C52H43NO4P2PdS
Molar mass
946.35 g/mol
Exact mass
945.1423 Da
logP
9.73Crippen estimate
Polar surface area
78.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1621274-19-8
SMILES
CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C(C=CC(=C51)S(=O)(=O)[O-])P(C6=CC=CC=C6)C7=CC=CC=C7)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.[Pd+2]
InChIKey
KOOVUEQXJMPHRD-UHFFFAOYSA-M
InChI
InChI=1S/C39H32O4P2S.C13H12N.Pd/c1-39(2)32-24-15-25-33(44(28-16-7-3-8-17-28)29-18-9-4-10-19-29)37(32)43-38-34(26-27-35(36(38)39)46(40,41)42)45(30-20-11-5-12-21-30)31-22-13-6-14-23-31;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h3-27H,1-2H3,(H,40,41,42);2-7,9-10,14H,1H3;/q;-1;+2/p-1

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Work with Methanesulfonato[4,5-bis(diphenylphosphino)-9,9-dimethylxanthene](2'-methylamino-1,1'-biphenyl-2-yl)palladium(II)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)palladium1445085-97-159 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP]palladium1375325-77-155 % similar 1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)161265-03-842 % similar (SP-4-3)-[Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium1599466-87-140 % similar (SP-4-3)-[Bis(1,1-dimethylethyl)[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium1599466-89-340 % similar (SP-4-3)-[[2′,6′-Bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium1599466-85-939 % similar Xphos palladacycle gen. 41599466-81-536 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC](methanesulfonato-κO)[tris(1,1-dimethylethyl)phosphine]palladium1445086-17-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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