1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride

C31H37Cl2FeN5 — CID 70011887

IUPAC1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
SMILESCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCC)n2)nc2ccccc21.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C31H37N5.2ClH.Fe/c1-3-5-7-13-22-35-28-20-11-9-16-24(28)33-30(35)26-18-15-19-27(32-26)31-34-25-17-10-12-21-29(25)36(31)23-14-8-6-4-2;;;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyGPQNNJHCSHWBOM-UHFFFAOYSA-L
MW606.42 g/mol
LogP2.28
Rot. Bonds12

About 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride

1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride (PubChem CID 70011887) has the molecular formula C31H37Cl2FeN5 and a molecular weight of 606.42 g/mol. Its IUPAC name is 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride.

Molecular Properties

Compound Name1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
PubChem CID70011887
Molecular FormulaC31H37Cl2FeN5
Molecular Weight606.42 g/mol
Exact Mass605.18
IUPAC Name1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
SMILESCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCC)n2)nc2ccccc21.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C31H37N5.2ClH.Fe/c1-3-5-7-13-22-35-28-20-11-9-16-24(28)33-30(35)26-18-15-19-27(32-26)31-34-25-17-10-12-21-29(25)36(31)23-14-8-6-4-2;;;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyGPQNNJHCSHWBOM-UHFFFAOYSA-L
XLogP2.28
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cobalt(3+);1-(2-hexoxyethyl)-2-[6-[1-(2-hexoxyethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;trichloride
CID 70013930
6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde
CID 102300717
1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70013202
12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol
CID 101010231
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
1-butyl-2-[5-(1-butylbenzimidazol-2-yl)pyrazin-2-yl]benzimidazole
CID 102420307
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842
8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid
CID 101068089
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride?
The IUPAC name of 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride (CID 70011887) is 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride.
What is the SMILES notation for 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride?
The canonical SMILES for 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride is CCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCC)n2)nc2ccccc21.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride?
The InChIKey is GPQNNJHCSHWBOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37N5.2ClH.Fe/c1-3-5-7-13-22-35-28-20-11-9-16-24(28)33-30(35)26-18-15-19-27(32-26)31-34-25-17-10-12-21-29(25)36(31)23-14-8-6-4-2;;;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride?
1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride has a molecular weight of 606.42 g/mol, XLogP of 2.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride is sourced from PubChem (CID 70011887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).