Geometry & MOs

Info

ID:

325313

PubChem CID:

126682702

Reduced:

N5H31C50 (1)

Stoich.:

A5B31C50 (1)

Weight, g/mol:

593.192569

ΔHf, kcal/mol:

252.75

Dipole, Da:

3.96

IP(EA), eV:

 -8.05(-1.07)

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-8,10,12-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6N5C7=CC8=C9C(=C7)N=CN=C9N(C1=CC=CC=C18)C1=CC=CC=C1)C1=CC=CC=C12

DOS

IR

Vibrations