Geometry & MOs

Info

ID:

407908

PubChem CID:

135080663

Reduced:

BN12O13H37C58 (1)

Stoich.:

AB12C13D37E58 (1)

Weight, g/mol:

1198.392016

ΔHf, kcal/mol:

345.06

Dipole, Da:

11.07

IP(EA), eV:

 -8.48(-3.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[1-(4-tert-butylphenoxy)-5,9,10,14,15-pentakis(4-methoxycarbonylphenyl)-2,7,12,17,19-pentaza-18-azonia-1-boranuidahexacyclo[9.6.1.13,16.02,6.08,18.013,17]nonadeca-3(19),4,6,8(18),9,11,13,15-octaen-4-yl]benzoate

Drug info:

PubChemData

Smile

[B-]12(N3C4=C(C(=C3N=C5[N+]1=C(C(=C5C6=CC=C(C=C6)[N+](=O)[O-])C7=CC=C(C=C7)[N+](=O)[O-])N=C8N2C(=N4)C(=C8C9=CC=C(C=C9)[N+](=O)[O-])C1=CC=C(C=C1)[N+](=O)[O-])C1=CC=C(C=C1)[N+](=O)[O-])C1=CC=C(C=C1)[N+](=O)[O-])OC1=CC=C(C=C1)C(C)(C)C

DOS

IR

Vibrations