chempirical

N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)-1-naphthalenecarboxamide]

C52H44N2O2P2CAS 174810-09-4790.88 g/mol

Open in Covalent MOL file
ONHNHOPP
Phosphine

Properties

Molecular formula
C52H44N2O2P2
Molar mass
790.88 g/mol
Exact mass
790.2878 Da
logP
10.13Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
10
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
174810-09-4
SMILES
OC(=N[C@@H]1CCCC[C@H]1N=C(O)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIKey
VXFKMKXTPXVEMU-AWSIMMLFSA-N
InChI
InChI=1S/C52H44N2O2P2/c55-51(49-43-29-15-13-19-37(43)33-35-47(49)57(39-21-5-1-6-22-39)40-23-7-2-8-24-40)53-45-31-17-18-32-46(45)54-52(56)50-44-30-16-14-20-38(44)34-36-48(50)58(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-30,33-36,45-46H,17-18,31-32H2,(H,53,55)(H,54,56)/t45-,46-/m1/s1

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

Names and synonyms

4 names
  • 1-Naphthalenecarboxamide, N,N′-(1R,2R)-1,2-cyclohexanediylbis[2-(diphenylphosphino)-
  • 1-Naphthalenecarboxamide, N,N′-1,2-cyclohexanediylbis[2-(diphenylphosphino)-, (1R-trans)-
  • (1R,2R)-1,2-Bis[[[2-(diphenylphosphino)naphthalen-1-yl]carbonyl]amino]cyclohexane
  • (R,R)-DACH-naphthyl Trost ligand

Work with N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)-1-naphthalenecarboxamide]

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

Trost ligand138517-61-062 % similar (-)-Binap76189-56-544 % similar Binap98327-87-844 % similar [(R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl]palladium(II) chloride115826-95-439 % similar ((R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl)palladium(II) chloride127593-28-639 % similar Dichloro[(R)-(+)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium (II)132071-87-539 % similar (R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthalenechloro(P-cymene)ruthenium chloride130004-33-033 % similar 2-Diphenylphosphinobenzoic acid17261-28-831 % similar

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

Elsewhere

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