Geometry & MOs

Info

ID:

314370

PubChem CID:

126621717

Reduced:

SN3H29C50 (1)

Stoich.:

AB3C29D50 (1)

Weight, g/mol:

628.172168

ΔHf, kcal/mol:

247.62

Dipole, Da:

2.45

IP(EA), eV:

 -8.04(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-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=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C4=NC(=NC5=C4C6=CC=CC=C6C=C5)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations