Geometry & MOs

Info

ID:	44502
PubChem CID:	10503812
Reduced:	O6C27H32 (1)
Stoich.:	A6B27C32 (1)
Weight, g/mol:	452.198759
ΔH_f, kcal/mol:	-239.69
Dipole, Da:	5.79
IP(EA), eV:	-8.86(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-[2-(1,3-dioxan-2-yl)phenyl]naphthalen-1-yl]phenyl]-1,3-dioxane

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C([C@@]1(CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)(C)C

DOS

IR

Vibrations