Geometry & MOs

Info

ID:

314433

PubChem CID:

126621798

Reduced:

BrNH30C43 (1)

Stoich.:

ABC30D43 (1)

Weight, g/mol:

723.143905

ΔHf, kcal/mol:

160.38

Dipole, Da:

2.43

IP(EA), eV:

 -7.95(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(14-dibenzothiophen-3-yl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C4=CC5=C(C=C4C=C2)C6=C(N5C7=CC=CC=C7)C=CC(=C6)C8=CC=CC(=C8)C9=CC=C(C=C9)Br)C

DOS

IR

Vibrations