Geometry & MOs

Info

ID:

51953

PubChem CID:

12014724

Reduced:

NOC26H37 (2)

Stoich.:

ABC26D37 (2)

Weight, g/mol:

499.112126

ΔHf, kcal/mol:

-83.06

Dipole, Da:

2.35

IP(EA), eV:

 -8.3(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,6S)-7-(4-chlorophenyl)-9-(4-methylphenyl)sulfanyl-4-phenyl-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

Drug info:

PubChemData

Smile

CC(C)C1=CC2C([C@@H]3C=C[C@]2(C4=NC5=CC(=CC(=C5O[C@]34C(C)C)C(C)(C)C)C(C)(C)C)C(C)C)[C@@]6(C1=NC7=CC(=CC(=C7O6)C(C)(C)C)C(C)(C)C)C(C)C

DOS

IR

Vibrations