iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

C21H17Cl3FeN5O2 — CID 70013919

IUPACiron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCOC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(OC)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C21H17N5O2.3ClH.Fe/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-13H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyNAVPMHRWHDRIEW-UHFFFAOYSA-K
MW533.60 g/mol
LogP-6.57
Rot. Bonds4

About iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride

iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (PubChem CID 70013919) has the molecular formula C21H17Cl3FeN5O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.

Molecular Properties

Compound Nameiron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
PubChem CID70013919
Molecular FormulaC21H17Cl3FeN5O2
Molecular Weight533.60 g/mol
Exact Mass531.98
IUPAC Nameiron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCOC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(OC)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C21H17N5O2.3ClH.Fe/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-13H,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyNAVPMHRWHDRIEW-UHFFFAOYSA-K
XLogP-6.57
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 5-6.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The IUPAC name of iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (CID 70013919) is iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.
What is the SMILES notation for iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The canonical SMILES for iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is COC1=CC=CC2N=C(c3cccc(C4=NC5C=CC=C(OC)C5=N4)n3)N=C12.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The InChIKey is NAVPMHRWHDRIEW-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H17N5O2.3ClH.Fe/c1-27-16-10-4-6-12-18(16)25-20(23-12)14-8-3-9-15(22-14)21-24-13-7-5-11-17(28-2)19(13)26-21;;;;/h3-13H,1-2H3;3*1H;/q;;;;+3/p-3.
What are the key properties of iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride has a molecular weight of 533.60 g/mol, XLogP of -6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is sourced from PubChem (CID 70013919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).