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

C21H16Cl2N2Zr — CID 87863085

IUPACcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncc4ccccc43)cc2c1
InChIInChI=1S/C16H11N2.C5H5.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-16-8-4-3-7-14(16)11-17-18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKAPPOLFJPQOZHI-UHFFFAOYSA-L
MW458.50 g/mol
LogP-0.79
Rot. Bonds1

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

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride (PubChem CID 87863085) has the molecular formula C21H16Cl2N2Zr and a molecular weight of 458.50 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride
PubChem CID87863085
Molecular FormulaC21H16Cl2N2Zr
Molecular Weight458.50 g/mol
Exact Mass455.97
IUPAC Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncc4ccccc43)cc2c1
InChIInChI=1S/C16H11N2.C5H5.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-16-8-4-3-7-14(16)11-17-18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKAPPOLFJPQOZHI-UHFFFAOYSA-L
XLogP-0.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride (CID 87863085) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncc4ccccc43)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride?
The InChIKey is KAPPOLFJPQOZHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H11N2.C5H5.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-16-8-4-3-7-14(16)11-17-18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride?
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride has a molecular weight of 458.50 g/mol, XLogP of -0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride is sourced from PubChem (CID 87863085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).