Geometry & MOs

Info

ID:

319431

PubChem CID:

126656004

Reduced:

OPN3H28C41 (1)

Stoich.:

ABC3D28E41 (1)

Weight, g/mol:

702.200705

ΔHf, kcal/mol:

140.31

Dipole, Da:

5.31

IP(EA), eV:

 -7.5(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diphenyl-[4-[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]phenyl]-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=C6)P(=O)(C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C49

DOS

IR

Vibrations