Geometry & MOs

Info

ID:

311573

PubChem CID:

126593892

Reduced:

SN2O3H18C19 (3)

Stoich.:

AB2C3D18E19 (3)

Weight, g/mol:

979.323065

ΔHf, kcal/mol:

-181.69

Dipole, Da:

1.15

IP(EA), eV:

 -8.81(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4,9,14-tris(4-cyano-2-methylphenyl)-13-[4-(2-oxobut-3-enyl)phenyl]-8-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]phenyl] prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=NC3=C4C(=C5C(=C3N2C6=CC=C(C=C6)S(=O)(=O)O)N=C(N5C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)C(C)(C)C)N=C(N4C9=CC=C(C=C9)S(=O)(=O)O)C1=CC=C(C=C1)C(C)(C)C

DOS

IR

Vibrations