Geometry & MOs

Info

ID:

324584

PubChem CID:

126677936

Reduced:

ON2H36C60 (1)

Stoich.:

AB2C36D60 (1)

Weight, g/mol:

732.288912

ΔHf, kcal/mol:

232.4

Dipole, Da:

2.14

IP(EA), eV:

 -8.0(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-4-phenyl-18-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=C(C5=C3C6=C(C=C5)N(C7=CC=CC=C76)C8=CC=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2C2=CC=CC=C21)C1=C(C=C4)C2=CC=CC=C2O1

DOS

IR

Vibrations