Geometry & MOs

Info

ID:

162883

PubChem CID:

57578257

Reduced:

N4H44C85 (1)

Stoich.:

A4B44C85 (1)

Weight, g/mol:

1024.356597

ΔHf, kcal/mol:

971.13

Dipole, Da:

6.78

IP(EA), eV:

 -8.21(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

15,28,41,56-tetraphenyl-54,57-diaza-2,55-diazoniahexadecacyclo[27.25.1.11,16.13,53.02,14.04,13.06,11.017,26.019,24.030,39.032,37.040,55.042,54.043,52.045,50.027,57]heptapentaconta-2(14),3(56),4,6,8,10,12,15,17,19,21,23,25,27,29(55),30,32,34,36,38,40,42,44,46,48,50,52-heptacosaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C4=C(C5=CC=CC6=C5C4=CC=C6)C7=C(C8=[N+]9C(=C(C1=C4C5=CC=CC6=C5C(=CC=C6)C4=C4N1C9(N37)[N+]1=C2C2=C(C1=C4C1=CC=CC=C1)C1=CC=CC3=C1C2=CC=C3)C1=CC=CC=C1)C1=C8C2=CC=CC3=C2C1=CC=C3)C1=CC=CC=C1

DOS

IR

Vibrations