Geometry & MOs

Info

ID:

325314

PubChem CID:

126682707

Reduced:

SN3H27C41 (1)

Stoich.:

AB3C27D41 (1)

Weight, g/mol:

593.192569

ΔHf, kcal/mol:

176.35

Dipole, Da:

4.82

IP(EA), eV:

 -8.37(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

Drug info:

PubChemData

Smile

CC1(C2=C(C3=C1C=C(C=C3)N4C5=CC=CC=C5C6=C7C4=NC=NC7=CC(=C6)C8=CC=CC=C8)C9=C(C=C2)C1=CC=CC=C1S9)C

DOS

IR

Vibrations