Geometry & MOs

Info

ID:

444386

PubChem CID:

135262238

Reduced:

ClSN13O13C70H82 (1)

Stoich.:

ABC13D13E70F82 (1)

Weight, g/mol:

800.235237

ΔHf, kcal/mol:

-437.88

Dipole, Da:

11.61

IP(EA), eV:

 -7.88(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4,4-dimethyl-3-[4-[4-[3-[2-(1-methyl-2,4-dioxopyrimidin-5-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazin-1-yl]phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)C6=CC7=C(N6)C=CC(=C7)OCCN8CCCC8)CCl)OC(=O)N(C)CCN(C)C(=O)OCC9=CC=C(C=C9)N(C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N

DOS

IR

Vibrations