cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride

C14H18Cl2OZr-2 — CID 158751057

IUPACcyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride
SMILESCC=[Zr+2].OCCc1cc[cH-]c1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C7H9O.C5H5.C2H4.2ClH.Zr/c8-6-5-7-3-1-2-4-7;1-2-4-5-3-1;1-2;;;/h1-4,8H,5-6H2;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPVDTYSHJDATCZ-UHFFFAOYSA-L
MW364.43 g/mol
LogP-3.29
Rot. Bonds2

About cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride (PubChem CID 158751057) has the molecular formula C14H18Cl2OZr-2 and a molecular weight of 364.43 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride
PubChem CID158751057
Molecular FormulaC14H18Cl2OZr-2
Molecular Weight364.43 g/mol
Exact Mass361.98
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride
SMILESCC=[Zr+2].OCCc1cc[cH-]c1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C7H9O.C5H5.C2H4.2ClH.Zr/c8-6-5-7-3-1-2-4-7;1-2-4-5-3-1;1-2;;;/h1-4,8H,5-6H2;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPVDTYSHJDATCZ-UHFFFAOYSA-L
XLogP-3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride (CID 158751057) is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride is CC=[Zr+2].OCCc1cc[cH-]c1.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride?
The InChIKey is XPVDTYSHJDATCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H9O.C5H5.C2H4.2ClH.Zr/c8-6-5-7-3-1-2-4-7;1-2-4-5-3-1;1-2;;;/h1-4,8H,5-6H2;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride has a molecular weight of 364.43 g/mol, XLogP of -3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylethanol;ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 158751057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).