Geometry & MOs

Info

ID:	182101
PubChem CID:	76841689
Reduced:	ClN6C26H31 (1)
Stoich.:	AB6C26D31 (1)
Weight, g/mol:	421.132586
ΔH_f, kcal/mol:	124.93
Dipole, Da:	4.38
IP(EA), eV:	-7.98(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-2,3a-dihydroindazol-3-ylidene]benzimidazole

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C2CCN(CC2)C3=CC4=NC(=C5C6C=CC(=CC6=NN5)Cl)N=C4C=C3)C

DOS

IR

Vibrations