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

C24H22Cl2N2Zr — CID 87862735

IUPAC2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cc4ccccc4n3)cc2c1
InChIInChI=1S/C16H11N2.C8H11.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-11-14-7-3-4-8-16(14)17-18;1-6-4-5-7(2)8(6)3;;;/h1-11H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOVBWOXMIDDATGG-UHFFFAOYSA-L
MW500.58 g/mol
LogP0.38
Rot. Bonds1

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

2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87862735) has the molecular formula C24H22Cl2N2Zr and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87862735
Molecular FormulaC24H22Cl2N2Zr
Molecular Weight500.58 g/mol
Exact Mass498.02
IUPAC Name2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cc4ccccc4n3)cc2c1
InChIInChI=1S/C16H11N2.C8H11.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-11-14-7-3-4-8-16(14)17-18;1-6-4-5-7(2)8(6)3;;;/h1-11H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOVBWOXMIDDATGG-UHFFFAOYSA-L
XLogP0.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 50.38
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 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87862735) is 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cc4ccccc4n3)cc2c1.
What is the InChIKey of 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is OVBWOXMIDDATGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H11N2.C8H11.2ClH.Zr/c1-2-6-13-10-15(9-12(13)5-1)18-11-14-7-3-4-8-16(14)17-18;1-6-4-5-7(2)8(6)3;;;/h1-11H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 500.58 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87862735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).