Geometry & MOs

Info

ID:

179199

PubChem CID:

76450823

Reduced:

BrNSO3F4H36C47 (1)

Stoich.:

ABCD3E4F36G47 (1)

Weight, g/mol:

493.19026

ΔHf, kcal/mol:

-118.47

Dipole, Da:

6.64

IP(EA), eV:

 -9.42(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-(1H-indol-3-ylmethylidene)-12-(4-methylphenyl)-8,11,13,20-tetrazatetracyclo[9.9.0.02,7.014,19]icosa-1,3,5,7,12,14,16,18-octaen-9-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=C(C=C2)Br)C(CC(C#CC=C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F)C(=O)C

DOS

IR

Vibrations