Geometry & MOs

Info

ID:

378555

PubChem CID:

134224645

Reduced:

OSN3H23C42 (1)

Stoich.:

ABC3D23E42 (1)

Weight, g/mol:

605.226726

ΔHf, kcal/mol:

191.06

Dipole, Da:

2.62

IP(EA), eV:

 -8.36(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C3=NC(=C4C5=CC=CC=C5SC4=N3)N6C7=CC8=CC=CC=C8C=C7C9=C6C=C1C(=C9)C2=CC=CC=C2O1

DOS

IR

Vibrations