Geometry & MOs

Info

ID:

449708

PubChem CID:

135300834

Reduced:

NH41C64 (1)

Stoich.:

AB41C64 (1)

Weight, g/mol:

887.449101

ΔHf, kcal/mol:

291.15

Dipole, Da:

1.05

IP(EA), eV:

 -8.04(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[37-[2-(2-methylphenyl)phenyl]-32-octacyclo[19.12.2.11,19.16,19.07,12.013,18.022,27.028,33]heptatriaconta-7,9,11,13,15,17,22,24,26,28(33),29,31-dodecaenyl]-2-phenylcarbazole

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=CC(=C5)C6=C7C=CC=C8C7=C(C=C6)C91C8(C2=CC=CC=C2C2=CC=CC=C29)C2=CC=CC3=C2C1=CC=C3

DOS

IR

Vibrations