Geometry & MOs

Info

ID:

324602

PubChem CID:

126677972

Reduced:

ON4H36C52 (1)

Stoich.:

AB4C36D52 (1)

Weight, g/mol:

654.241962

ΔHf, kcal/mol:

206.66

Dipole, Da:

2.51

IP(EA), eV:

 -7.83(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

24-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-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-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2C=C(NC(N2)C3=CC(=CC=C3)N4C5=CC=CC=C5C6=CC7=C(C=C64)C8=C(N7C9=CC=CC=C9)C=CC1=C8OC2=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations