2-(tetraphen-7-yl)(1,2-13C2)acetonitrile

• ChemBase ID: 161202
• Molecular Formular: C20H13N
• Molecular Mass: 269.30922968
• Monoisotopic Mass: 269.1115091
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2[13CH2][13C]#N
• Canonical SMILES: N#[13C][13CH2]c1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C20H13N/c21-12-11-19-17-8-4-2-6-15(17)13-20-16-7-3-1-5-14(16)9-10-18(19)20/h1-10,13H,11H2/i11+1,12+1
• InChIKey: GHUUNAACTDWPKC-ALQHTKJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetraphen-7-yl)(1,2-^1^3C₂)acetonitrile
• IUPAC Traditional name: 2-(tetraphen-7-yl)(1,2-^1^3C₂)acetonitrile
• Synonyms: Benz[a]anthracene-7-acetonitrile-13C2

Database IDs

• PubChem SID: 162255337
• PubChem CID: 71313668

CALCULATED PROPERTIES

• Acid pKa: 13.327609
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6373734
• LogD (pH = 7.4): 4.6373725
• Log P: 4.6373734
• Molar Refractivity: 85.6955 cm^3
• Polarizability: 36.82537 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B183582

Benzanthracene derivative. Intermediate in the synthesis of growth-inhibitory polycyclic compounds.

REFERENCES

• Badger, G. M. & Cook, J. W.; J. Chem. Soc. 409 (1940)