Geometry & MOs

Info

ID:

377237

PubChem CID:

134223281

Reduced:

SN4H30C49 (1)

Stoich.:

AB4C30D49 (1)

Weight, g/mol:

808.266068

ΔHf, kcal/mol:

257.31

Dipole, Da:

1.77

IP(EA), eV:

 -7.43(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-19-phenyl-3-thia-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C4=CC=CC=C43)C5=C6C(=CC=C5)SC7=C6C=C8C=CC=C9C8=C7N(C=C9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations