Molecule ID: 7570

IUPAC Name: 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

Description: The molecule is a diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as a hapten and an allergen. It derives from a hydride of a diphenylmethane.

SMILES: O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1

SELFIES: [O][=C][=N][C][=C][C][=C][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][S]

InChI: InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 5.4