Geometry & MOs

Info

ID:

324986

PubChem CID:

126679071

Reduced:

BrClNOH3C6 (1)

Stoich.:

ABCDE3F6 (1)

Weight, g/mol:

730.273262

ΔHf, kcal/mol:

42.92

Dipole, Da:

2.31

IP(EA), eV:

-9.62(-1.85)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

24-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-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=C1Br)Cl)N=O

DOS

IR

Vibrations