Geometry & MOs

Info

ID:

324567

PubChem CID:

126677907

Reduced:

ON2H36C60 (1)

Stoich.:

AB2C36D60 (1)

Weight, g/mol:

698.235814

ΔHf, kcal/mol:

232.9

Dipole, Da:

1.8

IP(EA), eV:

 -7.98(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-fluoranthen-8-yl-15-(3-phenylphenyl)-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)C7=C(N6C8=CC=CC(=C8)C9=CC1=C(C=C9)C2=CC=CC=C2C2=CC=CC=C21)C=CC1=C7OC2=CC=CC=C12

DOS

IR

Vibrations