Geometry & MOs

Info

ID:

427790

PubChem CID:

135162985

Reduced:

FO4H23C26 (1)

Stoich.:

AB4C23D26 (1)

Weight, g/mol:

679.298748

ΔHf, kcal/mol:

-141.4

Dipole, Da:

2.22

IP(EA), eV:

 -8.91(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

Drug info:

PubChemData

Smile

CC(C)C(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C=C3)OC(=O)C(=C)C)F

DOS

IR

Vibrations