Geometry & MOs

Info

ID:

426235

PubChem CID:

135142822

Reduced:

N4H32C39 (1)

Stoich.:

A4B32C39 (1)

Weight, g/mol:

668.387898

ΔHf, kcal/mol:

243.88

Dipole, Da:

3.9

IP(EA), eV:

 -6.66(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[4-(3-phenyl-1,2,8b,11,12,12a-hexahydrophenanthro[9,10-b]pyrazin-2-yl)cyclohexen-1-yl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,5,8,12-pentaene

Drug info:

PubChemData

Smile

C1C=CC=C2C1C3=CC=CC=C3C4=C5N2C(NC5=CC=C4)C6=CC=C(C=C6)C7C=CC8=C(N7)C=CC(N8)C9=CC=CC=C9

DOS

IR

Vibrations