chempirical

1,1,4,4-Tetraphenyl-2-butyne-1,4-diol

C28H22O2CAS 1483-74-5390.48 g/mol

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OHHO
AlcoholAlkyne

Properties

Molecular formula
C28H22O2
Molar mass
390.48 g/mol
Exact mass
390.1620 Da
Melting point
192 °C
logP
4.86Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
1483-74-5
SMILES
OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey
CPXHDGJIYPGMMZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H

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Names and synonyms

7 names
  • 2-Butyne-1,4-diol, 1,1,4,4-tetraphenyl-
  • 2-Butyne-1,4-diol, tetraphenyl-
  • α,α′-Ethynylenebis[benzhydrol]
  • 1,1,4,4-Tetraphenyl-1,4-dihydroxy-2-butyne
  • NSC 666680
  • 1,1,4,4-Tetraphenylbut-2-yne-1,4-diol
  • 1,1,4,4-Tetraphenyl-2-butyn-1,4-diol

Work with 1,1,4,4-Tetraphenyl-2-butyne-1,4-diol

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

α-Phenyl-α-(2-phenylethynyl)benzenemethanol1522-13-071 % similar 1,1-Diphenyl-2-propyn-1-ol3923-52-263 % similar 1,1-Diphenylethanol599-67-744 % similar 2-Phenyl-2-propanol617-94-744 % similar Tetraphenylmethane630-76-243 % similar 2-Phenyl-3-butyn-2-ol127-66-241 % similar α,α-Bis(trifluoromethyl)benzenemethanol718-64-941 % similar 1-Phenylcyclohexanol1589-60-239 % similar

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

Elsewhere

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