Geometry & MOs

Info

ID:

324663

PubChem CID:

126678093

Reduced:

ON5H37C51 (1)

Stoich.:

AB5C37D51 (1)

Weight, g/mol:

669.198717

ΔHf, kcal/mol:

221.96

Dipole, Da:

3.45

IP(EA), eV:

 -7.78(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-phenyl-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2NC(NC(N2)C3=CC(=CC=C3)N4C5=CC=CC=C5C6=CC7=C(C=C64)C8=C(N7C9=CC=CC=C9)C1=C(C=C8)OC2=CC=CC=C21)C1=CC=CC=C1

DOS

IR

Vibrations