Molecule ID: 6382826

IUPAC Name: 2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile

Description: The molecule is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material.

SMILES: C/C(C=C(C#N)C#N)=C\c1ccc(C(C)(C)C)cc1

SELFIES: [C][/C][Branch1][=Branch2][C][=C][Branch1][Ring1][C][#N][C][#N][=C][\C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]

InChI: InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+

Molecular Properties:
- Polar Surface Area: 47.6 Ų
- LogP: 4.9