Geometry & MOs

Info

ID:

314410

PubChem CID:

126621763

Reduced:

S2N3H25C44 (1)

Stoich.:

A2B3C25D44 (1)

Weight, g/mol:

707.14899

ΔHf, kcal/mol:

227.26

Dipole, Da:

0.83

IP(EA), eV:

 -8.07(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyren-2-yl-[1]benzothiolo[3,2-d]pyrimidin-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=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC4=C3SC5=CC=CC=C54)N6C7=CC=CC=C7C8=C6C=C9C(=C8)C=CC1=C9SC2=CC=CC=C12

DOS

IR

Vibrations