Geometry & MOs

Info

ID:

428078

PubChem CID:

135166001

Reduced:

N5H37C59 (1)

Stoich.:

A5B37C59 (1)

Weight, g/mol:

636.231397

ΔHf, kcal/mol:

310.42

Dipole, Da:

3.09

IP(EA), eV:

 -7.98(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-phenyl-10-(4-phenylquinazolin-2-yl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2)N3C4=C(C5=C(C=C4)N(C6=CC=CC=C65)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=C3C2=CC=CC=C2C2=CC=CC=C21)C1=CC=CC=C1

DOS

IR

Vibrations