Geometry & MOs

Info

ID:

325487

PubChem CID:

126683537

Reduced:

S3O6C69H88 (2)

Stoich.:

A3B6C69D88 (2)

Weight, g/mol:

456.193674

ΔHf, kcal/mol:

-458.18

Dipole, Da:

15.49

IP(EA), eV:

 -8.12(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(2-hydroxyethoxy)-5-[3-(4-phenylmethoxyphenyl)phenyl]phenoxy]ethanol

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)OC2=CC(=CC(=C2O)CS[C@H]3CCCCCCC3SCC4=C(C(=CC(=C4)C(C)(C)CCC(C)(C)C5=CC(=C(C(=C5)OC6=CC(=C(C(=C6)C)C)C)O)CS[C@H]7CCCCCCC7SCC8=C(C(=CC(=C8)C(C)(C)C)OC9=CC(=C(C(=C9)C)C)C)O)OC1=C(C=C(C=C1C)C)C)O)C(C)(C)CCC(C)(C)C1=CC(=C(C(=C1)OC1=CC=CC=C1)O)CSC1CCCCCCC1SCC1=C(C(=CC(=C1)C(C)(C)C)OC1=CC=CC=C1)O)C

DOS

IR

Vibrations