chempirical

Methanesulfonato[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)

C57H46NO3P2PdS−CAS 2151915-22-7993.43 g/mol

Open in Covalent MOL file
SOOOHPPC−H2NPd
PhosphinePrimary amineSulfonic acid

Properties

Molecular formula
C57H46NO3P2PdS−
Molar mass
993.43 g/mol
Exact mass
992.1708 Da
logP
11.41Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
8

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
2151915-22-7
SMILES
CS(=O)(=O)O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChIKey
YMXAISMYVLNYKD-UHFFFAOYSA-N
InChI
InChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;

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Work with Methanesulfonato[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](2'-amino-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

Tbuxphos-pd-G31447963-75-851 % similar T-Bubrettphos palladacycle gen. 31536473-72-944 % similar Binap76189-55-444 % similar (-)-BINAP76189-56-544 % similar BINAP98327-87-844 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)palladium1445085-97-143 % similar Diacetato[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II)261948-85-042 % similar Diacetato[(R)-(+)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II)325146-81-442 % similar

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

Elsewhere

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