Geometry & MOs

Info

ID:

314360

PubChem CID:

126621705

Reduced:

SN3H29C50 (1)

Stoich.:

AB3C29D50 (1)

Weight, g/mol:

703.208219

ΔHf, kcal/mol:

245.62

Dipole, Da:

1.64

IP(EA), eV:

 -8.08(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(4-phenylphenyl)phenanthro[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=C2C(=C1)C=CC=C2C3=CC=C(C=C3)C4=NC(=NC5=C4C=CC6=CC=CC=C65)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations