Geometry & MOs

Info

ID:

314335

PubChem CID:

126621529

Reduced:

S2N3H21C38 (1)

Stoich.:

A2B3C21D38 (1)

Weight, g/mol:

735.18029

ΔHf, kcal/mol:

206.87

Dipole, Da:

3.42

IP(EA), eV:

 -8.18(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8C1=CC=CC=C1S9

DOS

IR

Vibrations