1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)

C14H23Zr — CID 58665646

IUPAC1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
SMILES[CH2-]Cc1ccc(C(C)CC)cc1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C12H17.2CH3.Zr/c1-4-10(3)12-8-6-11(5-2)7-9-12;;;/h6-10H,2,4-5H2,1,3H3;2*1H3;/q3*-1;+3
InChIKeyHLTJAINYSKUDLW-UHFFFAOYSA-N
MW282.56 g/mol
LogP4.47
Rot. Bonds3

About 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)

1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+) (PubChem CID 58665646) has the molecular formula C14H23Zr and a molecular weight of 282.56 g/mol. Its IUPAC name is 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+).

Molecular Properties

Compound Name1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
PubChem CID58665646
Molecular FormulaC14H23Zr
Molecular Weight282.56 g/mol
Exact Mass281.08
IUPAC Name1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)
SMILES[CH2-]Cc1ccc(C(C)CC)cc1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C12H17.2CH3.Zr/c1-4-10(3)12-8-6-11(5-2)7-9-12;;;/h6-10H,2,4-5H2,1,3H3;2*1H3;/q3*-1;+3
InChIKeyHLTJAINYSKUDLW-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.56
LogP ≤ 54.47
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

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CID 67121260
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CID 170030483
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
(4-butan-2-ylphenyl)-trimethylazanium;methane
CID 158922564
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
1-(4-butan-2-ylphenyl)-2-methylpropan-2-ol
CID 82126479
1-(4-butan-2-ylphenyl)-2-methylpropan-2-amine
CID 82126382
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
(4-butan-2-ylphenyl)azanium chloride
CID 91157612

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)?
The IUPAC name of 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+) (CID 58665646) is 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+).
What is the SMILES notation for 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)?
The canonical SMILES for 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+) is [CH2-]Cc1ccc(C(C)CC)cc1.[CH3-].[CH3-].[Zr+3].
What is the InChIKey of 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)?
The InChIKey is HLTJAINYSKUDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17.2CH3.Zr/c1-4-10(3)12-8-6-11(5-2)7-9-12;;;/h6-10H,2,4-5H2,1,3H3;2*1H3;/q3*-1;+3.
What are the key properties of 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+)?
1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+) has a molecular weight of 282.56 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-ethylbenzene;carbanide;zirconium(3+) is sourced from PubChem (CID 58665646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).