Geometry & MOs

Info

ID:

325318

PubChem CID:

126682725

Reduced:

SN3H27C41 (1)

Stoich.:

AB3C27D41 (1)

Weight, g/mol:

593.192569

ΔHf, kcal/mol:

178.9

Dipole, Da:

3.04

IP(EA), eV:

 -8.15(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-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=CC=CC=C31)C4=C(C=C2)C5=C(S4)C(=CC=C5)N6C7=CC=CC8=CC(=CC(=C87)C9=CN=CN=C96)C1=CC=CC=C1)C

DOS

IR

Vibrations