Geometry & MOs

Info

ID:

435982

PubChem CID:

135193149

Reduced:

NH47C64 (1)

Stoich.:

AB47C64 (1)

Weight, g/mol:

361.02146

ΔHf, kcal/mol:

245.33

Dipole, Da:

1.09

IP(EA), eV:

 -8.11(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-bromo-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17(22),18,20-decaene

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=CC(=CC(=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC9=C(C=C8)C(C1=CC=CC=C19)(C1=CC=CC=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations