Geometry & MOs

Info

ID:

445367

PubChem CID:

135266510

Reduced:

ClO2S2N7C47H54 (1)

Stoich.:

AB2C2D7E47F54 (1)

Weight, g/mol:

858.203658

ΔHf, kcal/mol:

116.17

Dipole, Da:

8.17

IP(EA), eV:

 -8.11(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-1-methyl-4-[3-[4-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NSC6CCC(C(=C6)[N+](=O)[O-])NSC7=CC=CC=C7)CCN8CCCCC8

DOS

IR

Vibrations