Geometry & MOs

Info

ID:

396821

PubChem CID:

135029277

Reduced:

SO3C46H60 (2)

Stoich.:

AB3C46D60 (2)

Weight, g/mol:

1384.852634

ΔHf, kcal/mol:

-183.97

Dipole, Da:

4.19

IP(EA), eV:

 -8.65(-2.19)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

4-[2,4-bis(3,5-ditert-butyl-4-oxidophenyl)-5-[3-(3,5-ditert-butyl-4-oxidophenyl)-4,5-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-yl]thiophen-3-yl]-2,6-ditert-butylphenolate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=C(SC(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C=C(C(=O)C(=C4)C(C)(C)C)C(C)(C)C)C5=C(C(=C6C=C(C(=O)C(=C6)C(C)(C)C)C(C)(C)C)C(=C7C=C(C(=O)C(=C7)C(C)(C)C)C(C)(C)C)S5)C8=CC(=C(C(=C8)C(C)(C)C)[O])C(C)(C)C

DOS

IR

Vibrations