Geometry & MOs

Info

ID:

448800

PubChem CID:

135293674

Reduced:

N2H40C61 (1)

Stoich.:

A2B40C61 (1)

Weight, g/mol:

712.262697

ΔHf, kcal/mol:

265.42

Dipole, Da:

0.43

IP(EA), eV:

 -7.88(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1'-[3-(4,6-diphenyl-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'-fluorene]

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=C7C(=CC=C6)C8=CC=CC=C8C79C1=CC=CC=C1N1C2=CC=CC=C2C2=C1C9=CC=C2

DOS

IR

Vibrations