Geometry & MOs

Info

ID:	176212
PubChem CID:	76011857
Reduced:	O2N3C42H56 (1)
Stoich.:	A2B3C42D56 (1)
Weight, g/mol:	642.282942
ΔH_f, kcal/mol:	8.54
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814534
Charge, e:	0

Chem-info

IUPAC name:

1,3-bis(5-methyl-2-phenylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium;tetrafluoroborate

Drug info:

PubChemData

Smile

CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[N+]1(CCC2=C(C1)C3=C(N2CCC4=CN=C(C=C4)C)C=CC(=C3)C)C

DOS

IR

Vibrations