Geometry & MOs

Info

ID:

428095

PubChem CID:

135166049

Reduced:

OSN4H30C53 (1)

Stoich.:

ABC4D30E53 (1)

Weight, g/mol:

680.203468

ΔHf, kcal/mol:

263.3

Dipole, Da:

2.18

IP(EA), eV:

 -8.35(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[4-phenyl-6-(4-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=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)N4C5=C(C6=C(C=C5)SC7=CC=CC=C76)C8=C4C9=CC=CC=C9C1=CC=CC=C18)C1=CC2=C(C=C1)C1=CC=CC=C1O2

DOS

IR

Vibrations