Geometry & MOs

Info

ID:

426454

PubChem CID:

135144202

Reduced:

SN4H42C60 (1)

Stoich.:

AB4C42D60 (1)

Weight, g/mol:

862.338171

ΔHf, kcal/mol:

325.64

Dipole, Da:

5.01

IP(EA), eV:

 -7.18(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(10',10'-dimethylspiro[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]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

Drug info:

PubChemData

Smile

CS1(C2=CC=CC=C2C3(C4=CC=CC=C4N5C6=CC=CC=C6C7=C5C3=CC=C7)C8=CC=CC(=C81)C9=CC=C(C=C9)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations