Geometry & MOs

Info

ID:	447559
PubChem CID:	135283846
Reduced:	O2N5H17C23 (1)
Stoich.:	A2B5C17D23 (1)
Weight, g/mol:	340.121178
ΔH_f, kcal/mol:	122.32
Dipole, Da:	0.76
IP(EA), eV:	-8.67(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isocyanato-2-[4-(2-isocyanato-6-methylphenyl)phenyl]-3-methylbenzene

Drug info:

PubChemData

Smile

C1CC1C#CC2=NC(=C3C(=CNC3=N2)C4=C(N=CC=C4)N)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations