Geometry & MOs

Info

ID:

313151

PubChem CID:

126612258

Reduced:

NOH57C86 (1)

Stoich.:

ABC57D86 (1)

Weight, g/mol:

765.303165

ΔHf, kcal/mol:

296.01

Dipole, Da:

3.1

IP(EA), eV:

 -7.54(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-cyclohexa-1,3-dien-5-yn-1-yl-9,23-dimethyl-2,12,20,20-tetraphenyl-16-oxa-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6(11),7,9,13,18,21(26),22,24,27-dodecaene

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=CC=C2C2=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