Geometry & MOs

Info

ID:

378632

PubChem CID:

134224726

Reduced:

N2H42C57 (1)

Stoich.:

A2B42C57 (1)

Weight, g/mol:

527.145619

ΔHf, kcal/mol:

230.61

Dipole, Da:

3.02

IP(EA), eV:

 -7.69(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-(4-phenylquinazolin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

Drug info:

PubChemData

Smile

C1C2=C(C=C(C=C2)CC(C3=CC=CC=C3)C4=CC5=C(C=C4)C=C(C=C5)C6=CC=CC=C6)C7=C1C=C(C=C7)N(C8=CC=CC=C8)C9=CC1=C(C=C9)N(C=C1)C1=CC=CC=C1

DOS

IR

Vibrations