Geometry & MOs

Info

ID:

314412

PubChem CID:

126621774

Reduced:

OSN4H28C50 (1)

Stoich.:

ABC4D28E50 (1)

Weight, g/mol:

709.16464

ΔHf, kcal/mol:

238.14

Dipole, Da:

1.62

IP(EA), eV:

 -8.09(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(4-naphthalen-1-ylphenyl)-[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)N2C3=C(C=C(C=C3)C4=NC(=NC5=C4OC6=CC=CC=C65)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC3=C1SC1=CC=CC=C31)C1=CC=CC=C12

DOS

IR

Vibrations