Geometry & MOs

Info

ID:

438185

PubChem CID:

135227814

Reduced:

O2N7H35C58 (1)

Stoich.:

A2B7C35D58 (1)

Weight, g/mol:

1230.45944

ΔHf, kcal/mol:

286.95

Dipole, Da:

6.15

IP(EA), eV:

 -8.13(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,18,27-tris[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=C4C7=C(C8=C6N(C9=CC=CC=C98)C1=CC=C(C=C1)C1=NN=C(O1)C1=CC=CC=C1)N(C1=CC=CC=C17)C1=CC=CC=C1

DOS

IR

Vibrations