Geometry & MOs

Info

ID:

379804

PubChem CID:

134464941

Reduced:

SN2O3H21C23 (2)

Stoich.:

AB2C3D21E23 (2)

Weight, g/mol:

851.453631

ΔHf, kcal/mol:

-40.36

Dipole, Da:

2.73

IP(EA), eV:

 -7.76(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-diphenylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC(=C(C=C3)C4=C(/C(=C\5/C=CC(=C/C5=N\S(=O)(=O)C)N(C6=CC=C(C=C6)C)C7=CC=C(C=C7)C)/C4=O)O)NS(=O)(=O)C

DOS

IR

Vibrations