Geometry & MOs

Info

ID:

428091

PubChem CID:

135166045

Reduced:

OSN3H25C46 (1)

Stoich.:

ABC3D25E46 (1)

Weight, g/mol:

680.203468

ΔHf, kcal/mol:

217.74

Dipole, Da:

5.29

IP(EA), eV:

 -8.14(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=C(N4C6=NC7=CC=CC=C7C(=N6)C8=CC9=C(C=C8)C1=CC=CC=C1O9)C=CC1=C5C2=CC=CC=C2S1

DOS

IR

Vibrations