Geometry & MOs

Info

ID:

309190

PubChem CID:

126539845

Reduced:

SO2N5H36C45 (1)

Stoich.:

AB2C5D36E45 (1)

Weight, g/mol:

768.234609

ΔHf, kcal/mol:

223.57

Dipole, Da:

5.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.474166

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-(2,6-difluorophenyl)iminocyclohexa-2,5-dien-1-ylidene]-[4-(N-ethyl-2,6-difluoroanilino)phenyl]methyl]-2-(N-ethylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C(=C(C(=[N+](C)C4=CC=CC=C4[N+](=O)[O-])S3)C#N)C5=CC=CC=C5)C6=CC=C(C=C6)N(C)C7=CC=CC=C7

DOS

IR

Vibrations