Geometry & MOs

Info

ID:	379808
PubChem CID:	134464954
Reduced:	N2S2H29C35 (1)
Stoich.:	A2B2C29D35 (1)
Weight, g/mol:	356.195172
ΔH_f, kcal/mol:	139.93
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.415623
Charge, e:	0

Chem-info

IUPAC name:

6-ethoxy-1,8-difluoro-2-(4-propylcyclohexyl)biphenylene

Drug info:

PubChemData

Smile

CCCN1/C(=C\C(=C\C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)C)\C5=CC=CC=C5)/SC6=C1C7=CC=CC=C7C=C6

DOS

IR

Vibrations