chempirical

Trost ligand

C44H40N2O2P2CAS 138517-61-0690.76 g/mol

Open in Covalent MOL file
OHNHNOPP
Phosphine

Properties

Molecular formula
C44H40N2O2P2
Molar mass
690.76 g/mol
Exact mass
690.2565 Da
Melting point
136–139 °C
logP
7.82Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
10
Stereocentres
R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P280, P302+P352, P321, P332+P317, P362+P364

Identifiers

CAS number
138517-61-0
SMILES
OC(=N[C@@H]1CCCC[C@H]1N=C(O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1
InChIKey
AXMSEDAJMGFTLR-XRSDMRJBSA-N
InChI
InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Benzamide, N,N′-(1R,2R)-1,2-cyclohexanediylbis[2-(diphenylphosphino)-
  • Benzamide, N,N′-1,2-cyclohexanediylbis[2-(diphenylphosphino)-, (1R-trans)-
  • N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)benzamide]
  • (R,R)-Trost ligand
  • (1R,2R)-N,N′-Bis[o-(diphenylphosphino)benzoyl]cyclohexane-1,2-diamine
  • (R,R)-DPPBA
  • (R)-Trost ligand
  • (1R,2R)-1,2-Bis[[2-(diphenylphosphanyl)benzoyl]amino]cyclohexane
  • (1R,2R)-1,2-Bis[[2-(diphenylphosphino)benzoyl]amino]cyclohexane
  • (1R,2R)-(+)-1,2-Diaminocyclohexane-N,N′-bis(2′-diphenylphosphinobenzoyl)

Work with Trost ligand

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

N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)-1-naphthalenecarboxamide]174810-09-462 % similar 2-Diphenylphosphinobenzoic acid17261-28-848 % similar 2-Amino-N-cyclohexylbenzamide56814-11-046 % similar (2-Bromophenyl)diphenylphosphine62336-24-734 % similar Salicylhydroxamic acid89-73-634 % similar N-4-Piperidinylbenzamide33953-37-634 % similar Dpephos166330-10-533 % similar Cyclohexyldiphenylphosphine6372-42-533 % similar

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

Elsewhere

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