2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride

C19H13Cl3FeN5 — CID 70011496

IUPAC2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride
SMILESC1=CC2=NC(c3cccc(C4=NC5C=CC=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C19H13N5.3ClH.Fe/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;;;;/h1-12,14H;3*1H;/q;;;;+3/p-3
InChIKeyUZYNVVDNJYARQH-UHFFFAOYSA-K
MW473.55 g/mol
LogP-6.52
Rot. Bonds2

About 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride

2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride (PubChem CID 70011496) has the molecular formula C19H13Cl3FeN5 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride.

Molecular Properties

Compound Name2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride
PubChem CID70011496
Molecular FormulaC19H13Cl3FeN5
Molecular Weight473.55 g/mol
Exact Mass471.96
IUPAC Name2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride
SMILESC1=CC2=NC(c3cccc(C4=NC5C=CC=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C19H13N5.3ClH.Fe/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;;;;/h1-12,14H;3*1H;/q;;;;+3/p-3
InChIKeyUZYNVVDNJYARQH-UHFFFAOYSA-K
XLogP-6.52
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 5-6.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride?
The IUPAC name of 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride (CID 70011496) is 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride.
What is the SMILES notation for 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride?
The canonical SMILES for 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride is C1=CC2=NC(c3cccc(C4=NC5C=CC=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride?
The InChIKey is UZYNVVDNJYARQH-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H13N5.3ClH.Fe/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;;;;/h1-12,14H;3*1H;/q;;;;+3/p-3.
What are the key properties of 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride?
2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride has a molecular weight of 473.55 g/mol, XLogP of -6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride is sourced from PubChem (CID 70011496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).