Geometry & MOs

Info

ID:

396822

PubChem CID:

135029279

Reduced:

SO3C46H60 (2)

Stoich.:

AB3C46D60 (2)

Weight, g/mol:

1388.883934

ΔHf, kcal/mol:

-170.1

Dipole, Da:

4.55

IP(EA), eV:

 -8.49(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-[3,4,5-tris(3,5-ditert-butyl-4-hydroxyphenyl)thiophen-2-yl]thiophen-3-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=C(SC(=C2C3=CC(=C(C(=C3)C(C)(C)C)[O-])C(C)(C)C)C4=C(C(=C5C=C(C(=O)C(=C5)C(C)(C)C)C(C)(C)C)C(=C6C=C(C(=O)C(=C6)C(C)(C)C)C(C)(C)C)S4)C7=CC(=C(C(=C7)C(C)(C)C)[O-])C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)[O-])C(C)(C)C

DOS

IR

Vibrations