Geometry & MOs

Info

ID:

314361

PubChem CID:

126621706

Reduced:

SN3H29C50 (1)

Stoich.:

AB3C29D50 (1)

Weight, g/mol:

669.187484

ΔHf, kcal/mol:

245.67

Dipole, Da:

1.42

IP(EA), eV:

 -8.11(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-dibenzofuran-4-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,15(23),16,18,20-decaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC4=C3C5=CC=CC=C5C6=CC=CC=C64)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations