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

C29H33Cl3FeN5 — CID 70013206

IUPACiron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C29H33N5.3ClH.Fe/c1-3-5-7-10-20-14-16-22-26(18-20)33-28(31-22)24-12-9-13-25(30-24)29-32-23-17-15-21(11-8-6-4-2)19-27(23)34-29;;;;/h9,12-19,22-23H,3-8,10-11H2,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyGDQMNRDQJHNLPC-UHFFFAOYSA-K
MW613.82 g/mol
LogP-2.62
Rot. Bonds10

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

iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (PubChem CID 70013206) has the molecular formula C29H33Cl3FeN5 and a molecular weight of 613.82 g/mol. Its IUPAC name is iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.

Molecular Properties

Compound Nameiron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
PubChem CID70013206
Molecular FormulaC29H33Cl3FeN5
Molecular Weight613.82 g/mol
Exact Mass612.12
IUPAC Nameiron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
SMILESCCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C29H33N5.3ClH.Fe/c1-3-5-7-10-20-14-16-22-26(18-20)33-28(31-22)24-12-9-13-25(30-24)29-32-23-17-15-21(11-8-6-4-2)19-27(23)34-29;;;;/h9,12-19,22-23H,3-8,10-11H2,1-2H3;3*1H;/q;;;;+3/p-3
InChIKeyGDQMNRDQJHNLPC-UHFFFAOYSA-K
XLogP-2.62
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.82
LogP ≤ 5-2.62
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

iron(2+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;dichloride
CID 70014795
6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
CID 173243603
6-ethyl-2-[6-(6-ethyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;iron(2+);dichloride
CID 70015201
2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole
CID 53422957
2,6-dipentylpyridine
CID 58097448
2,6-didodecylpyridine
CID 90943274
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
cobalt(3+);4-methoxy-2-[6-(4-methoxy-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride
CID 70015207

Frequently Asked Questions

What is the IUPAC name of iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The IUPAC name of iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride (CID 70013206) is iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride.
What is the SMILES notation for iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The canonical SMILES for iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is CCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
The InChIKey is GDQMNRDQJHNLPC-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H33N5.3ClH.Fe/c1-3-5-7-10-20-14-16-22-26(18-20)33-28(31-22)24-12-9-13-25(30-24)29-32-23-17-15-21(11-8-6-4-2)19-27(23)34-29;;;;/h9,12-19,22-23H,3-8,10-11H2,1-2H3;3*1H;/q;;;;+3/p-3.
What are the key properties of iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride?
iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride has a molecular weight of 613.82 g/mol, XLogP of -2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);6-pentyl-2-[6-(6-pentyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;trichloride is sourced from PubChem (CID 70013206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).