Geometry & MOs

Info

ID:	187818
PubChem CID:	77629877
Reduced:	ClN3C17H22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	801.348795
ΔH_f, kcal/mol:	31.66
Dipole, Da:	1.68
IP(EA), eV:	-9.23(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-cyclopropylphenyl)methyl]-6-methylsulfanyl-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1N=CC23CNC(N3)CCC=C(C)C)Cl

DOS

IR

Vibrations