Geometry & MOs

Info

ID:

316313

PubChem CID:

126630615

Reduced:

N11H103C166 (1)

Stoich.:

A11B103C166 (1)

Weight, g/mol:

633.273339

ΔHf, kcal/mol:

793.55

Dipole, Da:

2.29

IP(EA), eV:

 -8.17(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,18E)-2,17-dimethyl-14-propan-2-yl-11-(pyrazol-1-ylmethyl)-17-sulfanyl-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-4,10,13,16-tetrone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C(=CC=C4)C5=CC6=C(C=C5)N(C7=C6C=CC(=C7)C8=CC=CC9=C8N(C1=CC=CC=C91)C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC(=NC(=N1)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC=CC3=C2N(C2=CC=CC=C32)C2=CC=CC=C2)C2=C1C=C(C=C2)C1=CC=CC2=C1N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC=CC3=C2N(C2=CC=CC=C32)C2=CC=CC=C2)C2=C1C=C(C=C2)C1=CC=CC2=C1N(C1=CC=CC=C21)C1=CC=CC=C1

DOS

IR

Vibrations