Geometry & MOs

Info

ID:

316964

PubChem CID:

126632155

Reduced:

S3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

560.311104

ΔHf, kcal/mol:

375.86

Dipole, Da:

2.89

IP(EA), eV:

 -8.41(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(18E)-2,11,17,17-tetramethyl-4,10,13-trioxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-24-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC(=NC(=N4)N5C6=CC=CC=C6C7=C5C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1S9)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1S2)C=C(C=C3)C1=CC2=C(C=C1)C1=CC=CC=C1S2

DOS

IR

Vibrations