1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)

C20H30Zr — CID 154064625

IUPAC1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCCCc1ccc[c-]1CCCC.Cc1ccc[c-]1C.[Zr+2]
InChIInChI=1S/C13H21.C7H9.Zr/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-6-4-3-5-7(6)2;/h7,10-11H,3-6,8-9H2,1-2H3;3-5H,1-2H3;/q2*-1;+2
InChIKeyFMEMKRGHRGIHKU-UHFFFAOYSA-N
MW361.68 g/mol
LogP6.11
Rot. Bonds6

About 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)

1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+) (PubChem CID 154064625) has the molecular formula C20H30Zr and a molecular weight of 361.68 g/mol. Its IUPAC name is 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)
PubChem CID154064625
Molecular FormulaC20H30Zr
Molecular Weight361.68 g/mol
Exact Mass360.14
IUPAC Name1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCCCc1ccc[c-]1CCCC.Cc1ccc[c-]1C.[Zr+2]
InChIInChI=1S/C13H21.C7H9.Zr/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-6-4-3-5-7(6)2;/h7,10-11H,3-6,8-9H2,1-2H3;3-5H,1-2H3;/q2*-1;+2
InChIKeyFMEMKRGHRGIHKU-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
CID 173322079
cyclopentane;1,5-dihexylcyclopenta-1,3-diene;iron
CID 173056293
1-butyl-5-decylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 153281106
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
magnesium bis(5-butyl-1-tert-butylcyclopenta-1,3-diene)
CID 169222856
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
CID 159371146
5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 157186967
CID 172746450
CID 172746450
bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)
CID 87844718
1-butylinden-1-ide;carbanide;hafnium
CID 175086172
tetrakis(hexane);tris(1,2-xylene)
CID 173431292

Frequently Asked Questions

What is the IUPAC name of 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+) (CID 154064625) is 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+) is CCCCc1ccc[c-]1CCCC.Cc1ccc[c-]1C.[Zr+2].
What is the InChIKey of 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is FMEMKRGHRGIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21.C7H9.Zr/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-6-4-3-5-7(6)2;/h7,10-11H,3-6,8-9H2,1-2H3;3-5H,1-2H3;/q2*-1;+2.
What are the key properties of 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+)?
1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 361.68 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutylcyclopenta-1,3-diene;1,5-dimethylcyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 154064625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).