Geometry & MOs

Info

ID:

426453

PubChem CID:

135144201

Reduced:

ON4H36C53 (1)

Stoich.:

AB4C36D53 (1)

Weight, g/mol:

850.313019

ΔHf, kcal/mol:

236.58

Dipole, Da:

0.73

IP(EA), eV:

 -8.06(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10',10'-dimethyl-4'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

Drug info:

PubChemData

Smile

CC1=C(C2(C3=CC=CC=C3N4C5=CC=CC=C5C6=C4C2=CC=C6)C7=C(O1)C=CC(=C7)C8=NC(=NC(=N8)C9=CC=C(C=C9)C1=CC=CC=C1)C1=CC=CC=C1)/C=C\C=C

DOS

IR

Vibrations