Geometry & MOs

Info

ID:

392240

PubChem CID:

135013827

Reduced:

BSO2N3H44C52 (1)

Stoich.:

ABC2D3E44F52 (1)

Weight, g/mol:

734.223301

ΔHf, kcal/mol:

244.82

Dipole, Da:

3.88

IP(EA), eV:

 -7.31(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[7,12,17-tris(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenyl]boronic acid

Drug info:

PubChemData

Smile

B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C3=C4C=CC(=N4)C(=C5C=CC(=C(C6=NC(=C(C7=CC=C3S7)C8=CC=C(C=C8)C)C=C6)C9=CC=C(C=C9)C)N5)C1=CC=C(C=C1)C

DOS

IR

Vibrations