Geometry & MOs

Info

ID:

329531

PubChem CID:

126737854

Reduced:

OSN3H25C46 (1)

Stoich.:

ABC3D25E46 (1)

Weight, g/mol:

629.217721

ΔHf, kcal/mol:

213.13

Dipole, Da:

1.47

IP(EA), eV:

 -8.23(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-methyl-4-(2-methylphenyl)phenyl]-3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(26),19,21,23,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(C=CC4=C3C5=CC=CC=C5O4)C6=C2C7=CC=CC=C7N6C8=NC(=NC9=CC=CC=C98)C1=CC=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations