Geometry & MOs

Info

ID:

441981

PubChem CID:

135247357

Reduced:

N4H48C63 (1)

Stoich.:

A4B48C63 (1)

Weight, g/mol:

528.195011

ΔHf, kcal/mol:

277.84

Dipole, Da:

1.5

IP(EA), eV:

 -7.95(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,8-dihydrophenanthren-9-yl]-1,3-benzoxazole

Drug info:

PubChemData

Smile

CCC1=C(C2(C3=CC=CC=C31)C4=CC=CC=C4N5C6=CC=CC=C6C7=C5C2=CC=C7)/C=C(\CC)/C(=C(/C)\C8=NC(=NC(=N8)C9=CC=CC=C9)C1=CC=CC=C1)/C1=CC=CC=C1C1=CC=CC=C1

DOS

IR

Vibrations