Geometry & MOs

Info

ID:

319432

PubChem CID:

126656006

Reduced:

PSN4H31C46 (1)

Stoich.:

ABC4D31E46 (1)

Weight, g/mol:

626.169405

ΔHf, kcal/mol:

202.06

Dipole, Da:

6.51

IP(EA), eV:

 -7.56(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diphenyl-[2-(13-phenyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-sulfanylidene-lambda5-phosphane

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC4=C3N(C5=C2C=C(C=C5)C6=NC=C(C=N6)C7=CC=C(C=C7)P(=S)(C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C41

DOS

IR

Vibrations