2016-40-2 Purity
95%
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Specification
The molecular formula is C20H16N6O.
The synonyms are 20237-98-3, (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one, Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-, 2,6-Bis(p-azidobenzylidene)cyclohexanone.
The molecular weight is 356.4 g/mol.
It was created on March 28, 2005.
It was last modified on October 21, 2023.
The IUPAC Name is (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one.
The InChI is InChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+.
The InChIKey is UZNOMHUYXSAUPB-UNZYHPAISA-N.
The Canonical SMILES is C1CC(=CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)C(=CC3=CC=C(C=C3)N=[N+]=[N-])C1.
The molecular weight is 356.4 g/mol, XLogP3-AA is 6.9, it has no hydrogen bond donor, 5 hydrogen bond acceptors, 4 rotatable bond count, an exact mass of 356.13855916 g/mol, a topological polar surface area of 45.8Ų, 27 heavy atom count, and 2 defined bond stereocenter count.