Geometry & MOs

Info

ID:

438072

PubChem CID:

135227643

Reduced:

OS3N6H50C94 (1)

Stoich.:

AB3C6D50E94 (1)

Weight, g/mol:

1286.202366

ΔHf, kcal/mol:

456.69

Dipole, Da:

7.4

IP(EA), eV:

 -7.79(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[7-[24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaen-14-yl]thianthren-1-yl]-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=C3C5=CC=CC=C5C6=CC=CC=C64)N7C8=CC=CC=C8C9=C7C1=C(C2=C9C=C(C=C2)C2=CC=C(C=C2)C2=CC(=CC=C2)C2=NC(=NC3=C2OC2=C3C=CC3=CC=CC=C32)N2C3=CC=CC=C3C3=C2C2=C(C4=CC=CC=C43)C3=CC=CC=C3S2)C2=CC=CC=C2S1

DOS

IR

Vibrations