Geometry & MOs

Info

ID:

8198

PubChem CID:

75287

Reduced:

N3O4H19C45 (1)

Stoich.:

A3B4C19D45 (1)

Weight, g/mol:

665.137556

ΔHf, kcal/mol:

98.4

Dipole, Da:

4.04

IP(EA), eV:

 -8.41(-2.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,42,48-triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=NN4C5=CC=C6C7=C(C8=C(C=C7)NC9=C8C=CC1=C9C(=O)C7=CC=CC=C7C1=O)C(=O)C1=C6C5=C(C=C1)C1=C4C3=C(C2=O)C=C1

DOS

IR

Vibrations