Molecule ID: 21202

IUPAC Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

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

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/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 5.3