Geometry & MOs

Info

ID:

314453

PubChem CID:

126621852

Reduced:

SN2H42C61 (1)

Stoich.:

AB2C42D61 (1)

Weight, g/mol:

732.223535

ΔHf, kcal/mol:

242.79

Dipole, Da:

2.58

IP(EA), eV:

 -8.03(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-phenyl-N-[4-(22-phenyl-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)phenyl]dibenzothiophen-3-amine

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C=C8C=CC9=C(C8=C7)C1=CC=CC=C1S9)C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations