Tbuxphos-pd-G3

C₄₂H₅₉NO₃PPdS⁻CAS 1447963-75-8795.39 g/mol

Open in Covalent MOL file

Phosphine Primary amine Sulfonic 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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed40% of notifiers
H315 Causes skin irritation60% of notifiers
H319 Causes serious eye irritation60% of notifiers
H335 May cause respiratory irritation60% of notifiers
H412 Harmful to aquatic life with long lasting effects40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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;;

Weigh it out

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

PubChem CAS Common Chemistry NIST WebBook