Geometry & MOs

Info

ID:	44854
PubChem CID:	10506184
Reduced:	IN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	522.100578
ΔH_f, kcal/mol:	-85.05
Dipole, Da:	4.25
IP(EA), eV:	-8.19(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[bis(3-methylazulen-1-yl)methylidene]thiophen-1-ium;hexafluorophosphate

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=C(C4=C(N=CN=C43)NC5=CC=C(C=C5)OC)I)OC(O2)(C)C

DOS

IR

Vibrations