Geometry & MOs

Info

ID:

320268

PubChem CID:

126659100

Reduced:

O2N5C22H25 (1)

Stoich.:

A2B5C22D25 (1)

Weight, g/mol:

661.251798

ΔHf, kcal/mol:

-21.02

Dipole, Da:

6.85

IP(EA), eV:

 -9.0(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[16-(4-cyano-2-methylphenyl)-25-(1,2-dihydropyridin-2-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC=C2C(=O)N)C(=N1)N[C@H]3CNCC[C@@H]3C4=CC(=CC=C4)OC

DOS

IR

Vibrations