Geometry & MOs

Info

ID:

428077

PubChem CID:

135166000

Reduced:

N5H33C53 (1)

Stoich.:

A5B33C53 (1)

Weight, g/mol:

815.304896

ΔHf, kcal/mol:

286.91

Dipole, Da:

2.75

IP(EA), eV:

 -8.01(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-(3,5-diphenylphenyl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-diazaheptacyclo[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)N3C4=C(C5=C(C=C4)N(C6=CC=CC=C65)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=C3C2=CC=CC=C2C2=CC=CC=C21

DOS

IR

Vibrations