Geometry & MOs

Info

ID:

314413

PubChem CID:

126621775

Reduced:

S2N3H27C48 (1)

Stoich.:

A2B3C27D48 (1)

Weight, g/mol:

667.171834

ΔHf, kcal/mol:

244.13

Dipole, Da:

0.65

IP(EA), eV:

 -8.1(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

19-phenyl-17-(3-thia-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),16,18,20-undecaen-22-yl)-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C3=CC=C(C=C3)C4=NC(=NC5=C4SC6=CC=CC=C65)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1SC1=CC=CC=C21

DOS

IR

Vibrations