Geometry & MOs

Info

ID:	148467
PubChem CID:	53788129
Reduced:	Si3O4C47H84 (1)
Stoich.:	A3B4C47D84 (1)
Weight, g/mol:	268.162729
ΔH_f, kcal/mol:	-348.54
Dipole, Da:	3.19
IP(EA), eV:	-8.62(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2-fluorophenyl)-3,3-dimethyl-1,2,4,9-tetrahydrobenzo[7]annulene

Drug info:

Smile

CCC1=CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)OCC#CC(CC)(CC)O[Si](CC)(CC)CC)C

DOS

IR

Vibrations