Geometry & MOs

Info

ID:

314411

PubChem CID:

126621773

Reduced:

S2N3H25C48 (1)

Stoich.:

A2B3C25D48 (1)

Weight, g/mol:

732.198383

ΔHf, kcal/mol:

242.08

Dipole, Da:

0.83

IP(EA), eV:

 -8.09(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(9-phenylcarbazol-3-yl)-2-(3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-[1]benzofuro[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=NC5=C(C(=N4)C6=CC7=C8C(=C6)C=CC9=C8C(=CC=C9)C=C7)SC1=CC=CC=C15)C=C1C(=C3)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations