Geometry & MOs

Info

ID:

393265

PubChem CID:

135019909

Reduced:

N2O5H40C49 (2)

Stoich.:

A2B5C40D49 (2)

Weight, g/mol:

1813.711977

ΔHf, kcal/mol:

-133.58

Dipole, Da:

8.25

IP(EA), eV:

 -8.47(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15,47,79-tris(oxan-2-yloxymethyl)-7,23,39,55,71,87-hexazanonadecacyclo[91.3.1.18,12.113,17.118,22.129,33.140,44.145,49.150,54.161,65.172,76.177,81.182,86.05,96.025,30.032,37.057,62.064,69.089,94]octahecta-a(76),1(97),1a(65),2,2a(50),3a(45),4,4a(44),5a(29),6a(18),7a(13),8,8a(12),10,14,16,19,21,25,27,30,32,34,36,40,42,46,48,51,53,57,59,61,63,66,68,72,74,77,79,81(99),82(98),83,85,89,91,93,95-octatetracontaene-6,24,38,56,70,88-hexone

Drug info:

PubChemData

Smile

CC(=O)C1=CC=CC2=CC3=C(C=C21)C(=CC=C3)C(=O)N[C@@H]4CC=CC(=C4)C5=CC(=CC(=C5)C6=CC(=CC=C6)NC(=O)C7=CC=CC8=C7C=C9C(=C8)C=CC=C9C(=O)NC1=CC=CC(=C1)C1=CC(=CC(=C1)C1=CC(=CC=C1)NC(=O)C1=CC=CC2=C1C=C1C(=C2)C=CC=C1C(=O)C)COC1CCCCO1)COC1CCCCO1

DOS

IR

Vibrations