Geometry & MOs

Info

ID:

314359

PubChem CID:

126621704

Reduced:

SN4H22C39 (1)

Stoich.:

AB4C22D39 (1)

Weight, g/mol:

703.208219

ΔHf, kcal/mol:

216.88

Dipole, Da:

2.6

IP(EA), eV:

 -8.09(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-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(=C1)C=CC3=C2N=C(N=C3C4=CN=CC=C4)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8SC1=CC=CC=C91

DOS

IR

Vibrations