Geometry & MOs

Info

ID:

314418

PubChem CID:

126621780

Reduced:

OSN3H29C47 (1)

Stoich.:

ABC3D29E47 (1)

Weight, g/mol:

748.175539

ΔHf, kcal/mol:

187.25

Dipole, Da:

2.01

IP(EA), eV:

 -7.96(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-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

CC1(C2=C(C3=CC=CC=C31)C4=CC5=C(C=C4C=C2)C6=CC=CC=C6N5C7=NC8=C(C(=N7)C9=CC=CC1=C9OC2=CC=CC=C12)SC1=CC=CC=C18)C

DOS

IR

Vibrations