Geometry & MOs

Info

ID:

438182

PubChem CID:

135227811

Reduced:

N4H18C29 (3)

Stoich.:

A4B18C29 (3)

Weight, g/mol:

1011.379792

ΔHf, kcal/mol:

525.91

Dipole, Da:

1.45

IP(EA), eV:

 -8.05(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,18-bis[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-27-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=C7C(=C8C(=C64)C9=CC=CC=C9N8C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1N7C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations