Geometry & MOs

Info

ID:

314436

PubChem CID:

126621801

Reduced:

OSN3H25C48 (1)

Stoich.:

ABC3D25E48 (1)

Weight, g/mol:

743.203134

ΔHf, kcal/mol:

211.75

Dipole, Da:

2.84

IP(EA), eV:

 -8.17(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[19-(3-phenylphenyl)-21-thia-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-decaen-17-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=NC5=C(C(=N4)C6=CC7=C8C(=C6)C=CC9=C8C(=CC=C9)C=C7)SC1=CC=CC=C15)C=C1C(=C3)C=CC2=C1C1=CC=CC=C1O2

DOS

IR

Vibrations