Geometry & MOs

Info

ID:	427572
PubChem CID:	135160111
Reduced:	N3O9C22H38 (1)
Stoich.:	A3B9C22D38 (1)
Weight, g/mol:	690.37091
ΔH_f, kcal/mol:	-351.65
Dipole, Da:	1.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751358
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol

Drug info:

PubChemData

Smile

CC(=C)C(=O)OCCNC(=O)OCC[N+](C)(CCOC)CCOC(=O)NCCOC(=O)C(=C)C

DOS

IR

Vibrations