Geometry & MOs

Info

ID:

388560

PubChem CID:

134989510

Reduced:

O2N4H37C46 (2)

Stoich.:

A2B4C37D46 (2)

Weight, g/mol:

1331.191639

ΔHf, kcal/mol:

330.05

Dipole, Da:

8.33

IP(EA), eV:

 -7.52(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N,19-N,19-N,20-N,20-N-hexadecabutyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene-4,5,9,10,14,15,19,20-octamine

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC3=CC=CC4=C3C5=NC6=NC(=NC7=C8C(=C(N7)N=C9C1=C(C=CC=C1OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1)C(=N9)N=C4N5)C=CC=C8OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1)C1=C6C=CC=C1OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1

DOS

IR

Vibrations