2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole

C26H17N5O2 — CID 118251196

IUPAC2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)nc1
InChIInChI=1S/C26H17N5O2/c1-2-10-27-20(3-1)26-29-19-8-5-16(12-22(19)31-26)15-4-7-18-21(11-15)30-25(28-18)17-6-9-23-24(13-17)33-14-32-23/h1-13H,14H2,(H,28,30)(H,29,31)
InChIKeyQZRGFGGYZAZBOS-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.56
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole

2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole (PubChem CID 118251196) has the molecular formula C26H17N5O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
PubChem CID118251196
Molecular FormulaC26H17N5O2
Molecular Weight431.46 g/mol
Exact Mass431.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)nc1
InChIInChI=1S/C26H17N5O2/c1-2-10-27-20(3-1)26-29-19-8-5-16(12-22(19)31-26)15-4-7-18-21(11-15)30-25(28-18)17-6-9-23-24(13-17)33-14-32-23/h1-13H,14H2,(H,28,30)(H,29,31)
InChIKeyQZRGFGGYZAZBOS-UHFFFAOYSA-N
XLogP5.56
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole (CID 118251196) is 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole is c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The InChIKey is QZRGFGGYZAZBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O2/c1-2-10-27-20(3-1)26-29-19-8-5-16(12-22(19)31-26)15-4-7-18-21(11-15)30-25(28-18)17-6-9-23-24(13-17)33-14-32-23/h1-13H,14H2,(H,28,30)(H,29,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole has a molecular weight of 431.46 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 118251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).