Geometry & MOs

Info

ID:

325013

PubChem CID:

126679227

Reduced:

FON6H29C46 (1)

Stoich.:

ABC6D29E46 (1)

Weight, g/mol:

523.168462

ΔHf, kcal/mol:

184.0

Dipole, Da:

5.02

IP(EA), eV:

 -8.09(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C4=C2C5=C(C=C4)N(C6=CC=CC=C65)C7NC(NC(=N7)C8=CC=C(C=C8)C#N)C9=CC=C(C=C9)F)C1=C(C=C3)C2=CC=CC=C2O1

DOS

IR

Vibrations