Geometry & MOs

Info

ID:

314368

PubChem CID:

126621714

Reduced:

SN3H27C48 (1)

Stoich.:

AB3C27D48 (1)

Weight, g/mol:

577.161269

ΔHf, kcal/mol:

240.02

Dipole, Da:

1.44

IP(EA), eV:

 -8.09(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-naphthalen-2-ylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C3=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