Geometry & MOs

Info

ID:

323410

PubChem CID:

126674725

Reduced:

ON4H36C53 (1)

Stoich.:

AB4C36D53 (1)

Weight, g/mol:

684.234768

ΔHf, kcal/mol:

226.31

Dipole, Da:

4.41

IP(EA), eV:

 -7.85(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[9a-methyl-3-(9-phenylcarbazol-3-yl)-4aH-carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

CC1CC=CC2=C1N(C3=C2C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=C(C=C7)C8=NC(=NC9=C8OC1=CC=CC=C19)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations