Geometry & MOs

Info

ID:

446326

PubChem CID:

135274102

Reduced:

S2N4O9C49H56 (1)

Stoich.:

A2B4C9D49E56 (1)

Weight, g/mol:

908.348872

ΔHf, kcal/mol:

-304.92

Dipole, Da:

14.05

IP(EA), eV:

 -7.96(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(2-sulfophenyl)-6-[2,4,6-trimethyl-3-(3-methylpentanoylamino)anilino]-3-[2,4,6-trimethyl-3-(3-methylpentanoylamino)phenyl]iminoxanthene-2-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1NC2=CC3=C(C=C2)C(=C4C=C(C(=NC5=C(C=C(C(=C5C)NC(=O)CCC(C)C)C)C)C=C4O3)S(=O)(=O)O)C6=CC=CC=C6S(=O)(=O)O)C)NC(=O)CCC(C)C)C

DOS

IR

Vibrations