Geometry & MOs

Info

ID:

442443

PubChem CID:

135252127

Reduced:

N5H55C67 (1)

Stoich.:

A5B55C67 (1)

Weight, g/mol:

422.126657

ΔHf, kcal/mol:

257.57

Dipole, Da:

2.53

IP(EA), eV:

 -7.77(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8,21,28,30-tetraoxa-27,32-diazaheptacyclo[21.3.1.12,6.13,26.110,14.113,16.115,19]dotriaconta-1(26),2,4,6(32),10(31),11,13,15,17,19(29),23(27),24-dodecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C(C3=CC=CC=C31)C4=CC=CC=C4C5=NC(=NC(=N5)C6=CC=CC=C6N7C8=CC=CC=C8C(C9=CC=CC=C97)(C)C)C1=CC=CC=C1N1C2=CC=CC=C2C(C2=CC=CC=C21)(C)C)C

DOS

IR

Vibrations