Geometry & MOs

Info

ID:

298440

PubChem CID:

117649504

Reduced:

N2S3O10C41H42 (1)

Stoich.:

A2B3C10D41E42 (1)

Weight, g/mol:

822.337244

ΔHf, kcal/mol:

-314.5

Dipole, Da:

18.93

IP(EA), eV:

 -8.36(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)imino-9-(2-sulfophenyl)xanthene-2-sulfonic acid

Drug info:

PubChemData

Smile

CCC1=CC(=CC(=C1NC2=CC3=C(C=C2)C(=C4C=C(C(=NC5=C(C=C(C(=C5CC)S(=O)(=O)O)C)CC)C=C4O3)S(=O)(=O)O)C6=CC=CC=C6S(=O)(=O)O)CC)C

DOS

IR

Vibrations