Geometry & MOs

Info

ID:

15655

PubChem CID:

446907

Reduced:

O2N5H22C26 (1)

Stoich.:

A2B5C22D26 (1)

Weight, g/mol:

436.17735

ΔHf, kcal/mol:

108.68

Dipole, Da:

7.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.194629

Charge, e:

 1

Chem-info

IUPAC name:

30-oxo-19-oxa-2,6,10-triaza-12-azoniahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,11,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile

Drug info:

PubChemData

Smile

C1CN2C3=CC=CC4=C3C=C(C=C4)OC5=C(C=CC(=C5)C[N+]6=CNC=C6CNC1C2=O)C#N

DOS

IR

Vibrations