penta-1,3-diene;zirconium(2+);dichloride

C5H8Cl2Zr — CID 172770091

IUPACpenta-1,3-diene;zirconium(2+);dichloride
SMILESC=CC=CC.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C5H8.2ClH.Zr/c1-3-5-4-2;;;/h3-5H,1H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyMVLVTGKWPHOVFO-UHFFFAOYSA-L
MW230.25 g/mol
LogP-4.25
Rot. Bonds1

About penta-1,3-diene;zirconium(2+);dichloride

penta-1,3-diene;zirconium(2+);dichloride (PubChem CID 172770091) has the molecular formula C5H8Cl2Zr and a molecular weight of 230.25 g/mol. Its IUPAC name is penta-1,3-diene;zirconium(2+);dichloride.

Molecular Properties

Compound Namepenta-1,3-diene;zirconium(2+);dichloride
PubChem CID172770091
Molecular FormulaC5H8Cl2Zr
Molecular Weight230.25 g/mol
Exact Mass227.91
IUPAC Namepenta-1,3-diene;zirconium(2+);dichloride
SMILESC=CC=CC.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C5H8.2ClH.Zr/c1-3-5-4-2;;;/h3-5H,1H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyMVLVTGKWPHOVFO-UHFFFAOYSA-L
XLogP-4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-4.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-penta-1,3-diene
CID 71777643
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
methylsilane;penta-1,3-diene
CID 157171521
carbanide;penta-1,3-diene;titanium(4+);trifluoride
CID 161466579
methane;(3E)-penta-1,3-diene;propane
CID 143129609
2-methylbut-2-ene;(3E)-penta-1,3-diene
CID 6441481
ethane;penta-1,3-diene;propane
CID 143367111
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623

Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;zirconium(2+);dichloride?
The IUPAC name of penta-1,3-diene;zirconium(2+);dichloride (CID 172770091) is penta-1,3-diene;zirconium(2+);dichloride.
What is the SMILES notation for penta-1,3-diene;zirconium(2+);dichloride?
The canonical SMILES for penta-1,3-diene;zirconium(2+);dichloride is C=CC=CC.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of penta-1,3-diene;zirconium(2+);dichloride?
The InChIKey is MVLVTGKWPHOVFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H8.2ClH.Zr/c1-3-5-4-2;;;/h3-5H,1H2,2H3;2*1H;/q;;;+2/p-2.
What are the key properties of penta-1,3-diene;zirconium(2+);dichloride?
penta-1,3-diene;zirconium(2+);dichloride has a molecular weight of 230.25 g/mol, XLogP of -4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;zirconium(2+);dichloride is sourced from PubChem (CID 172770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).