T-Bubrettphos palladacycle gen. 3

C₄₄H₆₃NO₅PPdS⁻CAS 1536473-72-9855.44 g/mol

Open in Covalent MOL file

Ether Phosphine Primary amine Sulfonic acid

Properties

Molecular formula: C₄₄H₆₃NO₅PPdS⁻
Molar mass: 855.44 g/mol
Exact mass: 854.3199 Da
logP: 11.68Crippen estimate
Polar surface area: 98.8 Å²
H-bond donors / acceptors: 2 / 5
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

1536473-72-9

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChIKey

VKLHIPFGYVFUGT-UHFFFAOYSA-N

InChI

InChI=1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;

Weigh it out

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

Work with T-Bubrettphos palladacycle gen. 3

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-G31447963-75-876 % similar 2-(Di-T-butylphosphino)-3-methoxy-6-methyl-2',4',6'-tri-I-propyl-1,1'-biphenyl1262046-34-348 % 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]palladium1599466-89-346 % similar Methanesulfonato[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)2151915-22-744 % similar AdBrettPhos1160861-59-542 % similar Brettphospalladacycle1148148-01-940 % similar Di-tert-butyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphane564483-19-839 % similar Tbuxphos pd G11142811-12-838 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook