Geometry & MOs

Info

ID:

446328

PubChem CID:

135274128

Reduced:

S3N6O10C65H89 (1)

Stoich.:

A3B6C10D65E89 (1)

Weight, g/mol:

920.372681

ΔHf, kcal/mol:

-396.08

Dipole, Da:

6.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.698426

Charge, e:

 -1

Chem-info

IUPAC name:

6-[3-(3,3-dimethylbutanoylamino)-2,4,6-trimethylanilino]-3-[3-(3,3-dimethylbutanoylamino)-2,4,6-trimethylphenyl]imino-2-[methyl(sulfinato)amino]-9-(2-sulfophenyl)xanthene

Drug info:

PubChemData

Smile

CCCCC(CC)CNS(=O)(=O)C1=CC2=C(C3=CC(=C(C=C3OC2=CC1=NC4=C(C=C(C(=C4C)NC(=O)CC(C)(C)C)C)C)NC5=C(C(=C(C=C5C)C)NC(=O)CC(C)(C)C)C)N(CC(CC)CCCC)S(=O)[O-])C6=CC=CC=C6S(=O)(=O)O

DOS

IR

Vibrations