Geometry & MOs

Info

ID:

425863

PubChem CID:

135128374

Reduced:

SN3O9C46H47 (1)

Stoich.:

AB3C9D46E47 (1)

Weight, g/mol:

1345.459129

ΔHf, kcal/mol:

-218.28

Dipole, Da:

3.32

IP(EA), eV:

 -8.4(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethoxy]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)OC(=O)C2CCC(CC2)C(=O)OC3=CC=C(C=C3)OCCCCCCOC(=O)C=C)/C=N/N(CC(=O)C4=CC=CC=C4)C5=NC6=CC=CC=C6S5

DOS

IR

Vibrations