Geometry & MOs

Info

ID:

436886

PubChem CID:

135212609

Reduced:

ON9H43C77 (1)

Stoich.:

AB9C43D77 (1)

Weight, g/mol:

511.179696

ΔHf, kcal/mol:

442.42

Dipole, Da:

11.83

IP(EA), eV:

 -8.1(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-(2-phenylquinazolin-4-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N4C2=NC5=C4N(C6=CC=CC=C65)C7=NC8=CC=CC=C8C(=C7)C9=CC=C(C=C9)C1=CC2=C(C=C1)N(C1=C2N=C2N1C1=CC=CC=C1C1=CC=CC=C12)C1=NC2=CC=CC=C2C(=N1)C1=CC2=C(C=C1)OC1=CC=CC=C12

DOS

IR

Vibrations