Brettphospalladacycle

C43H63ClNO2PPdCAS 1148148-01-9798.83 g/mol

Open in Covalent MOL file
POOC−NH2Cl−Pd2+
EtherPhosphinePrimary amine

Properties

Molecular formula
C43H63ClNO2PPd
Molar mass
798.83 g/mol
Exact mass
797.3320 Da
logP
8.50Crippen estimate
Polar surface area
44.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
11

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
1148148-01-9
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.C1=CC=C([C-]=C1)CCN.[Cl-].[Pd+2]
InChIKey
IWMMXPNBCHCFCY-UHFFFAOYSA-M
InChI
InChI=1S/C35H53O2P.C8H10N.ClH.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;9-7-6-8-4-2-1-3-5-8;;/h19-25,27-28H,9-18H2,1-8H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1

Weigh it out

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

Work with Brettphospalladacycle

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

(SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC]chloro[dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP]palladium1028206-58-764 % similar Dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine1070663-78-363 % similar Xphos pd G11028206-56-562 % similar (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium1028206-60-156 % similar Tbuxphos pd G11142811-12-848 % similar AdBrettPhos1160861-59-543 % similar 2-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl564483-18-742 % similar Xphos palladacycle gen. 41599466-81-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook