Geometry & MOs

Info

ID:

313116

PubChem CID:

126612070

Reduced:

NOH61C92 (1)

Stoich.:

ABC61D92 (1)

Weight, g/mol:

799.381415

ΔHf, kcal/mol:

436.83

Dipole, Da:

5.54

IP(EA), eV:

 -8.35(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,4-dimethylphenyl)-16,16,24,24-tetramethyl-13,27-bis(4-methylphenyl)-20-oxa-2-azanonacyclo[19.15.0.03,19.05,17.06,15.07,12.023,35.025,34.028,33]hexatriaconta-1(21),3(19),4,6(15),7,9,11,13,17,22,25(34),26,28,30,32,35-hexadecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=CC4=C(C=C31)C5=CC6=C(C=C5C47C8=CC=CC=C8C9=CC=CC=C79)OC1=C(N6C2=C(C=C(C=C2C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C2C(=C1)C1(C3=CC=CC=C3C3=CC=CC=C31)C1=C2C=C2C(=C1)C1=CC=CC=C1C2(C)C)C

DOS

IR

Vibrations