Geometry & MOs

Info

ID:

409510

PubChem CID:

135082292

Reduced:

BO3H21C28 (1)

Stoich.:

AB3C21D28 (1)

Weight, g/mol:

874.269799

ΔHf, kcal/mol:

-97.99

Dipole, Da:

1.31

IP(EA), eV:

-8.54(-0.8)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene

Drug info:

PubChemData

Smile

B1(OC2=C(C3=CC=CC=C3C=C2C)C4=C(O1)C(=CC5=CC=CC=C54)C)OC6=CC=CC=C6

DOS

IR

Vibrations