Geometry & MOs

Info

ID:

227184

PubChem CID:

87560484

Reduced:

IO2F3N3H11C13 (1)

Stoich.:

AB2C3D3E11F13 (1)

Weight, g/mol:

1033.469322

ΔHf, kcal/mol:

-159.98

Dipole, Da:

2.53

IP(EA), eV:

 -9.74(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21-hydroxy-21-methyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN(C(=C1)C2=NC(=NC=C2)I)CC(F)(F)F

DOS

IR

Vibrations