Geometry & MOs

Info

ID:

408157

PubChem CID:

135080917

Reduced:

BON7H19C30 (1)

Stoich.:

ABC7D19E30 (1)

Weight, g/mol:

692.183561

ΔHf, kcal/mol:

301.35

Dipole, Da:

14.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.658588

Charge, e:

 0

Chem-info

IUPAC name:

[4-(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),4,6,8,11,13,15,17,19,21,23,25,27-tetradecaen-1-yloxy)phenyl] 5-(dithiolan-3-yl)pentanoate

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C=CC=CC5=C3N=C6[N+]1=C(C7=CC=CC=C76)N=C8N2C(=N4)C9=CC=CC=C98)OC1=C[N+](=CC=C1)C

DOS

IR

Vibrations