Geometry & MOs

Info

ID:

408263

PubChem CID:

135081026

Reduced:

N4S4H45C68 (2)

Stoich.:

A4B4C45D68 (2)

Weight, g/mol:

1720.178423

ΔHf, kcal/mol:

750.08

Dipole, Da:

4.92

IP(EA), eV:

 -7.93(-2.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[[5,6,7,8,14,15,16,17,23,24,25,26-dodecakis(2,2,2-trifluoroethoxy)-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaen-1-yl]oxy]ethoxy]ethoxy]ethanol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CSC4=C(C5=NC6=NC(=NC7=C(C(=C(N7)N=C8C(=C(C(=N8)N=C4N5)SCC9=C1C=CC=CC1=CC1=CC=CC=C19)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)C(=C6SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21)SCC1=C2C=CC=CC2=CC2=CC=CC=C21

DOS

IR

Vibrations