iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

C21H17Cl3FeN5 — CID 70012110

IUPACiron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCC1=CC=CC2=NC(c3cccc(C4=NC5C(C)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C21H17N5.3ClH.Fe/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyWFQZFDMFCOOOOA-UHFFFAOYSA-K
MW501.61 g/mol
LogP-5.74
Rot. Bonds2

About iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (PubChem CID 70012110) has the molecular formula C21H17Cl3FeN5 and a molecular weight of 501.61 g/mol. Its IUPAC name is iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.

Molecular Properties

Compound Nameiron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
PubChem CID70012110
Molecular FormulaC21H17Cl3FeN5
Molecular Weight501.61 g/mol
Exact Mass499.99
IUPAC Nameiron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCC1=CC=CC2=NC(c3cccc(C4=NC5C(C)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C21H17N5.3ClH.Fe/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyWFQZFDMFCOOOOA-UHFFFAOYSA-K
XLogP-5.74
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 5-5.74
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 iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The IUPAC name of iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (CID 70012110) is iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.
What is the SMILES notation for iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The canonical SMILES for iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is CC1=CC=CC2=NC(c3cccc(C4=NC5C(C)=CC=CC5=N4)n3)=NC12.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The InChIKey is WFQZFDMFCOOOOA-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H17N5.3ClH.Fe/c1-12-6-3-8-14-18(12)25-20(23-14)16-10-5-11-17(22-16)21-24-15-9-4-7-13(2)19(15)26-21;;;;/h3-11,18-19H,1-2H3;3*1H;/q;;;;+3/p-3.
What are the key properties of iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride has a molecular weight of 501.61 g/mol, XLogP of -5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is sourced from PubChem (CID 70012110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).