Geometry & MOs

Info

ID:	186410
PubChem CID:	77427555
Reduced:	NO4C21H28 (1)
Stoich.:	AB4C21D28 (1)
Weight, g/mol:	436.27046
ΔH_f, kcal/mol:	-115.21
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887118
Charge, e:	0

Chem-info

IUPAC name:

8-(6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,5,6-trimethyl-1,2,3,4,4a,6,7,8,9,10,11,11a-dodecahydrobenzo[9]annulene

Drug info:

PubChemData

Smile

CC[N+](C)(CC1CC1)C2CC3=C4C5C2(CCC(=O)C5OC4=C(C=C3)O)O

DOS

IR

Vibrations