Geometry & MOs

Info

ID:

314447

PubChem CID:

126621835

Reduced:

ON3H39C58 (1)

Stoich.:

AB3C39D58 (1)

Weight, g/mol:

1056.411336

ΔHf, kcal/mol:

231.92

Dipole, Da:

0.76

IP(EA), eV:

 -7.99(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-tert-butylphenyl)-N-[4-[3-(22-dibenzothiophen-2-yl-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl)-5-phenylphenyl]phenyl]-9,9-dimethylfluoren-2-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC(=CC(=C4)N(C5=CC=CC=C5)C6=CC=CC=C6)N(C7=CC=CC=C7)C8=CC=CC=C8)C9=C2C=C1C(=C9)C=CC2=C1OC1=CC=CC=C21

DOS

IR

Vibrations