Geometry & MOs

Info

ID:

440494

PubChem CID:

135230480

Reduced:

FO3N9C33H38 (1)

Stoich.:

AB3C9D33E38 (1)

Weight, g/mol:

1045.255706

ΔHf, kcal/mol:

-3.05

Dipole, Da:

6.62

IP(EA), eV:

 -8.24(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[6-[2-[(6-cyanopyridin-2-yl)methylsulfanyl]-1-(1-methyltetrazol-5-yl)benzimidazol-5-yl]-3-methoxypyridin-2-yl]methylsulfanyl]-3-(1-methyltetrazol-5-yl)benzimidazol-5-yl]-6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]pyridine-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CN=C(N=C2)N3C[C@@H]4CC[C@@H](C4)C3)C5=CC=CC=C5)NC(=O)N[C@@H]6CN(O[C@H]6C7=CC(=NC=C7)F)CCOC

DOS

IR

Vibrations