Geometry & MOs

Info

ID:

408300

PubChem CID:

135081064

Reduced:

N4S4O8C38H53 (2)

Stoich.:

A4B4C8D38E53 (2)

Weight, g/mol:

887.56347

ΔHf, kcal/mol:

-261.6

Dipole, Da:

12.84

IP(EA), eV:

 -8.97(-3.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-bromo-5,6,7,8,14,15,16,17,23,24,25,26-dodecachloro-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-tetradecaene

Drug info:

PubChemData

Smile

CCCCCCS(=O)(=O)C1=CC2=C3NC(=C2C=C1S(=O)(=O)CCCCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC(=C(C=C7C(=N6)N=C8C9=CC(=C(C=C9C(=N3)N8)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC)S(=O)(=O)CC)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC

DOS

IR

Vibrations