Geometry & MOs

Info

ID:

441791

PubChem CID:

135244737

Reduced:

NC28H28 (2)

Stoich.:

AB28C28 (2)

Weight, g/mol:

854.5539

ΔHf, kcal/mol:

172.45

Dipole, Da:

1.89

IP(EA), eV:

 -7.63(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-2-N-(5-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl)-9-hexyl-2-N,7-N,7-N-triphenylfluorene-2,7-diamine

Drug info:

PubChemData

Smile

CCCCC(CC)CC1(C2=C(C=CC(=C2)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1C=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC(C=C7)(C)C)C8=CC9=C(CC9)C=C8

DOS

IR

Vibrations