chempirical

Methylcholanthrene

C21H16CAS 56-49-5268.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C21H16
Molar mass
268.36 g/mol
Exact mass
268.1252 Da
Density
1.28 g/mL (at 20 °C)
Melting point
179 °C
Boiling point
280 °C (at 80 Torr)
logP
5.55Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
56-49-5
SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey
PPQNQXQZIWHJRB-UHFFFAOYSA-N
InChI
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

Weigh it out

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

Names and synonyms

11 names
  • Benz[j]aceanthrylene, 1,2-dihydro-3-methyl-
  • Cholanthrene, 3-methyl-
  • 1,2-Dihydro-3-methylbenz[j]aceanthrylene
  • 20-MC
  • 3-MC
  • 20-Methylcholanthrene
  • 3-Methylcholanthrene
  • MCA
  • NSC 21970
  • 3-Methyl-1,2-dihydrobenzo[j]aceanthrylene
  • 3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene

Work with Methylcholanthrene

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

1-(Chloromethyl)-2-methylnaphthalene6626-23-949 % similar 1,2-Dimethylnaphthalene573-98-843 % similar Dibenzo[A,H]pyrene189-64-042 % similar Dibenz(A,H)anthracene53-70-341 % similar 2-Methyl-1-naphthalenamine2246-44-841 % similar 1-Bromo-2-methylnaphthalene2586-62-141 % similar 1-Methylpyrene2381-21-739 % similar Chrysene218-01-939 % similar

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

Elsewhere

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