Geometry & MOs

Info

ID:

223033

PubChem CID:

85334078

Reduced:

O6N7C21H39 (2)

Stoich.:

A6B7C21D39 (2)

Weight, g/mol:

974.505446

ΔHf, kcal/mol:

-624.57

Dipole, Da:

8.35

IP(EA), eV:

 -9.36(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(4-aminobutyl)-4,13,16,19-tetrabenzyl-10-(1H-indol-3-ylmethyl)-1-oxa-5,8,11,14,17,20-hexazacyclotricosane-3,6,9,12,15,18-hexone

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations