Geometry & MOs

Info

ID:

128190

PubChem CID:

51034390

Reduced:

N4O6C25H26 (4)

Stoich.:

A4B6C25D26 (4)

Weight, g/mol:

2081.932094

ΔHf, kcal/mol:

-63.23

Dipole, Da:

26.44

IP(EA), eV:

 -8.0(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[6,10,12,16,18,22,24-heptakis[2-(2-nitroanilino)ethoxy]-2,8,14,20-tetrapentyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethyl]-2-nitroaniline

Drug info:

PubChemData

Smile

CCC1C2=CC(=C(C=C2OCCNC3=CC=CC=C3[N+](=O)[O-])OCCNC4=CC=CC=C4[N+](=O)[O-])C(C5=CC(=C(C=C5OCCNC6=CC=CC=C6[N+](=O)[O-])OCCNC7=CC=CC=C7[N+](=O)[O-])C(C8=C(C=C(C(=C8)C(C9=C(C=C(C1=C9)OCCNC1=CC=CC=C1[N+](=O)[O-])OCCNC1=CC=CC=C1[N+](=O)[O-])CC)OCCNC1=CC=CC=C1[N+](=O)[O-])OCCNC1=CC=CC=C1[N+](=O)[O-])CC)CC

DOS

IR

Vibrations