Geometry & MOs

Info

ID:

440294

PubChem CID:

135230241

Reduced:

ClS3N22H29C42 (1)

Stoich.:

AB3C22D29E42 (1)

Weight, g/mol:

1063.246971

ΔHf, kcal/mol:

548.12

Dipole, Da:

4.93

IP(EA), eV:

 -8.96(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[5-[6-[[5-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]pyridin-3-yl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-5-[2-[(5-methylpyridin-2-yl)methylsulfanyl]-3-(1-methyltetrazol-5-yl)benzimidazol-5-yl]isoquinoline

Drug info:

PubChemData

Smile

CN1C(=NN=N1)N2C3=CC=CC=C3N=C2SC4=NC=CC(=N4)C5=CC6=C(C=C5)N=C(N6C7=NN=NN7C)SC8=CC=CC(=N8)C9=CC1=C(C(=C9)Cl)N=C(N1C1=NN=NN1C)SCC1=CC=CC=N1

DOS

IR

Vibrations