Geometry & MOs

Info

ID:

404002

PubChem CID:

135064232

Reduced:

BrN8H45C50 (1)

Stoich.:

AB8C45D50 (1)

Weight, g/mol:

813.390357

ΔHf, kcal/mol:

454.0

Dipole, Da:

8.8

IP(EA), eV:

 -7.32(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[hydroxy-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C(N4)N=C6C7=C(C=CC(=C7)C8=CC=C(C=C8)Br)C(=NC9=NC(=NC2=N3)C1=C9C=C(C=C1)C(C)(C)C)N6)C(C)(C)C

DOS

IR

Vibrations