Geometry & MOs

Info

ID:

316309

PubChem CID:

126630609

Reduced:

N11H103C166 (1)

Stoich.:

A11B103C166 (1)

Weight, g/mol:

642.283569

ΔHf, kcal/mol:

794.67

Dipole, Da:

5.67

IP(EA), eV:

 -7.93(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C98)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=NN=C1C1=CC=C(C=C1)N1C3=C(C=C(C=C3)C3=CC4=C(C=C3)N(C3=CC=CC=C34)C3=CC=CC=C3)C3=C1C=CC(=C3)C1=CC3=C(C=C1)N(C1=CC=CC=C13)C1=CC=CC=C1)C1=CC=C(C=C1)N1C3=C(C=C(C=C3)C3=CC4=C(C=C3)N(C3=CC=CC=C34)C3=CC=CC=C3)C3=C1C=CC(=C3)C1=CC3=C(C=C1)N(C1=CC=CC=C13)C1=CC=CC=C1)C1=CC=CC=C12

DOS

IR

Vibrations