Geometry & MOs

Info

ID:

299435

PubChem CID:

117682960

Reduced:

N5H39C60 (1)

Stoich.:

A5B39C60 (1)

Weight, g/mol:

931.367496

ΔHf, kcal/mol:

295.93

Dipole, Da:

0.45

IP(EA), eV:

 -7.89(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

21-N,21-N,26-N,26-N,7-pentakis-phenyl-11-(4-phenylphenyl)-2,11,16-triazaheptacyclo[15.12.0.03,15.04,12.05,10.018,23.024,29]nonacosa-1,3(15),4(12),5(10),6,8,13,16,18(23),19,21,24(29),25,27-tetradecaene-21,26-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C(C=C3)C5=NC6=C(C7=C(C=C6)N(C8=CC=CC=C87)C9=CC1=CC=CC=C1C=C9)N=C5C1=C4C=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations