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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70011456
2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(3+);trichloride
CID 70011496
cobalt(3+);2-[6-[6-(dimethylamino)-3aH-benzimidazol-2-yl]-2-pyridinyl]-N,N-dimethyl-7aH-benzimidazol-5-amine;trichloride
CID 70011501
cobalt(2+);6-hexyl-2-[6-(6-hexyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
CID 70011751
cobalt(2+);6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
CID 70011762
cobalt(3+);5-methoxy-2-[6-(5-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70011836
cobalt(3+);7-methoxy-2-[6-(7-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70011838
iron(3+);4-methyl-2-[6-(4-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70012110
cobalt(2+);6-methoxy-2-[6-(6-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
CID 70012250
2,6-bis(4,5-dimethyl-4H-imidazol-2-yl)pyridine;cobalt(2+);dichloride
CID 70012596
cobalt(3+);7-methyl-2-[6-(7-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70012786
cobalt(2+);6-methyl-2-[6-(6-methyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
CID 70012856

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).