Geometry & MOs

Info

ID:

442195

PubChem CID:

135250467

Reduced:

N4H58C61 (1)

Stoich.:

A4B58C61 (1)

Weight, g/mol:

640.308979

ΔHf, kcal/mol:

219.03

Dipole, Da:

3.78

IP(EA), eV:

 -8.26(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[14-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C4=C(C5=CC=CC=C5C(=C4C=C2)C6=CC=C(C=C6)C7=NC(C(N7C8=CC=CC=C8)(C)C)(C)C)C9=CC=C(C=C9)C1=NC(C(N1C1=CC=CC=C1)(C)C)(C)C)C

DOS

IR

Vibrations