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

C23H21Cl2FeN5 — CID 70015201

IUPAC6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride
SMILESCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C23H21N5.2ClH.Fe/c1-3-14-8-10-16-20(12-14)27-22(25-16)18-6-5-7-19(24-18)23-26-17-11-9-15(4-2)13-21(17)28-23;;;/h5-13,16-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyWUDOKMUFXWWZQN-UHFFFAOYSA-L
MW494.21 g/mol
LogP-1.96
Rot. Bonds4

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

6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride (PubChem CID 70015201) has the molecular formula C23H21Cl2FeN5 and a molecular weight of 494.21 g/mol. Its IUPAC name is 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride.

Molecular Properties

Compound Name6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride
PubChem CID70015201
Molecular FormulaC23H21Cl2FeN5
Molecular Weight494.21 g/mol
Exact Mass493.05
IUPAC Name6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride
SMILESCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C23H21N5.2ClH.Fe/c1-3-14-8-10-16-20(12-14)27-22(25-16)18-6-5-7-19(24-18)23-26-17-11-9-15(4-2)13-21(17)28-23;;;/h5-13,16-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyWUDOKMUFXWWZQN-UHFFFAOYSA-L
XLogP-1.96
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.21
LogP ≤ 5-1.96
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 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride?
The IUPAC name of 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride (CID 70015201) is 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride.
What is the SMILES notation for 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride?
The canonical SMILES for 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride is CCC1=CC2=NC(c3cccc(C4=NC5C=CC(CC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride?
The InChIKey is WUDOKMUFXWWZQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21N5.2ClH.Fe/c1-3-14-8-10-16-20(12-14)27-22(25-16)18-6-5-7-19(24-18)23-26-17-11-9-15(4-2)13-21(17)28-23;;;/h5-13,16-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride?
6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride has a molecular weight of 494.21 g/mol, XLogP of -1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride is sourced from PubChem (CID 70015201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).