Geometry & MOs

Info

ID:

437219

PubChem CID:

135216067

Reduced:

O3N8C28H34 (1)

Stoich.:

A3B8C28D34 (1)

Weight, g/mol:

1098.5852

ΔHf, kcal/mol:

42.04

Dipole, Da:

9.46

IP(EA), eV:

 -9.1(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[5-[14-(2-tert-butylphenyl)-21-propan-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-21-propan-2-yl-14-(2-propan-2-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene

Drug info:

PubChemData

Smile

C/C=C(/C1=CC=C(C=C1)CNC(=O)C2=NOC(=N2)C(C)(C)C)\C3=C(NN=C3N=C)N[C@@H]4CCN(C4)C(=O)C=C

DOS

IR

Vibrations