Geometry & MOs

Info

ID:

314364

PubChem CID:

126621709

Reduced:

SN3H31C54 (1)

Stoich.:

AB3C31D54 (1)

Weight, g/mol:

729.223869

ΔHf, kcal/mol:

261.92

Dipole, Da:

1.35

IP(EA), eV:

 -8.1(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)C4=NC(=NC5=C4C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=C8C=C2C(=C1)C=CC1=C2SC2=CC=CC=C12

DOS

IR

Vibrations