Geometry & MOs

Info

ID:

446309

PubChem CID:

135273945

Reduced:

NSH13C22 (1)

Stoich.:

ABC13D22 (1)

Weight, g/mol:

637.179027

ΔHf, kcal/mol:

96.72

Dipole, Da:

0.58

IP(EA), eV:

-7.95(-1.0)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

18-(15-oxa-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaen-23-yl)-15-oxa-11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5,7,9,12,16(24),17,19,21-undecaene-19-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2)C4=C(C=C3)C5=CC=CC6=C5C(=CC=C6)S4

DOS

IR

Vibrations