1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride

C18H16Cl2N2Zr — CID 87863300

IUPAC1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccn3)cc2c1
InChIInChI=1S/C12H9N2.C6H7.2ClH.Zr/c1-2-5-11-9-12(8-10(11)4-1)14-7-3-6-13-14;1-6-4-2-3-5-6;;;/h1-9H;2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDXNJUMYKQRHAIK-UHFFFAOYSA-L
MW422.47 g/mol
LogP-1.55
Rot. Bonds1

About 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride

1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87863300) has the molecular formula C18H16Cl2N2Zr and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87863300
Molecular FormulaC18H16Cl2N2Zr
Molecular Weight422.47 g/mol
Exact Mass419.97
IUPAC Name1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccn3)cc2c1
InChIInChI=1S/C12H9N2.C6H7.2ClH.Zr/c1-2-5-11-9-12(8-10(11)4-1)14-7-3-6-13-14;1-6-4-2-3-5-6;;;/h1-9H;2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDXNJUMYKQRHAIK-UHFFFAOYSA-L
XLogP-1.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87863300) is 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cccn3)cc2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is DXNJUMYKQRHAIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9N2.C6H7.2ClH.Zr/c1-2-5-11-9-12(8-10(11)4-1)14-7-3-6-13-14;1-6-4-2-3-5-6;;;/h1-9H;2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 422.47 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87863300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).