chempirical

4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile

C24H29NCAS 68065-81-6331.50 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C24H29N
Molar mass
331.50 g/mol
Exact mass
331.2300 Da
logP
7.08Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
68065-81-6
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey
QKEBUASRTJNJJS-XUTJKUGGNA-N
InChI
InChI=1/C24H29N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-17,19,21H,2-7,10-11H2,1H3/t19-,21-

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

Names and synonyms

10 names
  • [1,1′-Biphenyl]-4-carbonitrile, 4′-(trans-4-pentylcyclohexyl)-
  • [1,1′-Biphenyl]-4-carbonitrile, 4′-(4-pentylcyclohexyl)-, trans-
  • Licristal S 1131
  • S 1131
  • 4-Cyano-4′-(trans-4-pentylcyclohexyl)biphenyl
  • 4-(trans-4-Pentylcyclohexyl)-4′-cyanobiphenyl
  • BCH 5
  • ZLI 1131
  • 5-HBB-C
  • 5CCB

Work with 4′-(trans-4-Pentylcyclohexyl)[1,1′-biphenyl]-4-carbonitrile

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

4-(trans-4-Pentylcyclohexyl)benzonitrile61204-01-192 % similar 4-(trans-4-Butylcyclohexyl)benzonitrile61204-00-084 % similar 4-(trans-4-Propylcyclohexyl)benzonitrile61203-99-474 % similar 4-Ethyl-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl79709-85-664 % similar 4-(trans-4-Ethylcyclohexyl)benzonitrile72928-54-263 % similar 4-Cyano-4'-pentylbiphenyl40817-08-157 % similar 4′′-Pentyl-4-cyano-P-terphenyl54211-46-057 % similar 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl137019-95-557 % similar

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

Elsewhere

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