Geometry & MOs

Info

ID:

441985

PubChem CID:

135247385

Reduced:

N3H39C56 (1)

Stoich.:

A3B39C56 (1)

Weight, g/mol:

741.314398

ΔHf, kcal/mol:

332.63

Dipole, Da:

6.94

IP(EA), eV:

 -8.53(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[3-[(Z)-but-1-enyl]-2-methylspiro[indene-1,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

Drug info:

PubChemData

Smile

CCC1=C2/C=C\CC3=C4C(=CC=C3)C5=CC=CC=C5C6=C4C1(C7=CC=CC=C76)C8=CC=CC(=C28)C9=C(C1=CC=CC=C1C1=CC=CC=C19)C(=NC(=N)C1=CC=CC=C1)N

DOS

IR

Vibrations