cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron

C18H26Fe-6 — CID 173322079

IUPACcyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
SMILESCCCCc1ccc[c-]1CCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H21.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h7,10-11H,3-6,8-9H2,1-2H3;1-5H;/q-1;-5;
InChIKeyRJWVYHOXCQQRNY-UHFFFAOYSA-N
MW298.25 g/mol
LogP5.49
Rot. Bonds6

About cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron

cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron (PubChem CID 173322079) has the molecular formula C18H26Fe-6 and a molecular weight of 298.25 g/mol. Its IUPAC name is cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron.

Molecular Properties

Compound Namecyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
PubChem CID173322079
Molecular FormulaC18H26Fe-6
Molecular Weight298.25 g/mol
Exact Mass298.14
IUPAC Namecyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
SMILESCCCCc1ccc[c-]1CCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H21.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h7,10-11H,3-6,8-9H2,1-2H3;1-5H;/q-1;-5;
InChIKeyRJWVYHOXCQQRNY-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.25
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173056293
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CID 153281106
1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)
CID 154064625
magnesium bis(5-butyl-1-tert-butylcyclopenta-1,3-diene)
CID 169222856
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CID 87285163
cyclopenta-1,3-diene;iron(2+);(2-propylcyclopenta-2,4-dien-1-yl)methanol
CID 146026361
1-[2-(aminomethyl)cyclopenta-2,4-dien-1-yl]-N,N-dimethylmethanamine;cyclopentane;iron
CID 89496918
cyclopentane;iron;5-tetradecylcyclopenta-1,3-diene
CID 175437566
5-butyl-1-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);dichloride
CID 159337027
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
CID 157398580
1-butylinden-1-ide;carbanide;hafnium
CID 175086172
(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
CID 157151014

Frequently Asked Questions

What is the IUPAC name of cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron?
The IUPAC name of cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron (CID 173322079) is cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron.
What is the SMILES notation for cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron?
The canonical SMILES for cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron is CCCCc1ccc[c-]1CCCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron?
The InChIKey is RJWVYHOXCQQRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h7,10-11H,3-6,8-9H2,1-2H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron?
cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron has a molecular weight of 298.25 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron is sourced from PubChem (CID 173322079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).