Geometry & MOs

Info

ID:

52701

PubChem CID:

12015718

Reduced:

O3N5C91H125 (1)

Stoich.:

A3B5C91D125 (1)

Weight, g/mol:

1413.69875

ΔHf, kcal/mol:

-20.56

Dipole, Da:

4.88

IP(EA), eV:

 -7.94(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32S,33R,35R,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-31,32,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,37-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34,36-tetradecaoxaoctacyclo[33.2.2.23,6.28,11.213,16.218,21.223,26.028,33]nonatetracontan-30-yl]methanamine

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=NC=C7)C8=CC=C(C=C8)OCCCCCCCCCCCCCCCC)C9=CC=C(C=C9)OCCCCCCCCCCCCCCCC)N3

DOS

IR

Vibrations