Geometry & MOs

Info

ID:

177258

PubChem CID:

76155386

Reduced:

O11C43H51 (2)

Stoich.:

A11B43C51 (2)

Weight, g/mol:

639.19518

ΔHf, kcal/mol:

-879.69

Dipole, Da:

9.32

IP(EA), eV:

 -8.93(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[4,6-bis[4-(1,2,4-triazol-4-yliminomethyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OCC8=CC=CC=C8)C)C)C)O)O)OC(=O)C)OC9C(C(C(C(O9)COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)C

DOS

IR

Vibrations