chempirical

Tbuxphos-pd-G3

C42H59NO3PPdS−CAS 1447963-75-8795.39 g/mol

Open in Covalent MOL file
PSOOOHC−H2NPd
PhosphinePrimary amineSulfonic acid

Properties

Molecular formula
C42H59NO3PPdS−
Molar mass
795.39 g/mol
Exact mass
794.2988 Da
logP
11.67Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6

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
1447963-75-8
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChIKey
IKNBBVYTGIKLPA-UHFFFAOYSA-N
InChI
InChI=1S/C29H45P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-21H,1-12H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;

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Type any one amount. The others follow from the molar mass.

Work with Tbuxphos-pd-G3

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

T-Bubrettphos palladacycle gen. 31536473-72-976 % 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]palladium1599466-89-357 % similar Di-tert-butyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphane564483-19-856 % similar Tbuxphos pd G11142811-12-851 % similar Methanesulfonato[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)2151915-22-751 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-[bis(1,1-dimethylethyl)phosphino-κP]-N,N-dimethyl[1,1′-biphenyl]-2-amine](methanesulfonato-κO)palladium1445085-92-644 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC](methanesulfonato-κO)[tris(1,1-dimethylethyl)phosphine]palladium1445086-17-842 % similar Xphos palladacycle gen. 41599466-81-542 % similar

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

Elsewhere

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