Geometry & MOs

Info

ID:

328590

PubChem CID:

126725815

Reduced:

NO13C36H41 (1)

Stoich.:

AB13C36D41 (1)

Weight, g/mol:

560.134068

ΔHf, kcal/mol:

-507.54

Dipole, Da:

4.95

IP(EA), eV:

 -8.7(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,10-dimethyl-6-(4-methylphenyl)-12-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-2,4,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraene-5,11-dione

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@@H](CC(O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OC\6CCCCC/C=C6)O

DOS

IR

Vibrations