1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride

C23H23Cl2Zr — CID 87676970

IUPAC1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride
SMILESC[C-](CCC1C=Cc2ccccc21)CC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H23.2ClH.Zr/c1-17(16-21-15-14-19-7-3-5-9-23(19)21)10-11-20-13-12-18-6-2-4-8-22(18)20;;;/h2-9,12-15,20-21H,10-11,16H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyAGZWWTPPXVJUTC-UHFFFAOYSA-L
MW461.57 g/mol
LogP0.38
Rot. Bonds5

About 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride

1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride (PubChem CID 87676970) has the molecular formula C23H23Cl2Zr and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride
PubChem CID87676970
Molecular FormulaC23H23Cl2Zr
Molecular Weight461.57 g/mol
Exact Mass459.02
IUPAC Name1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride
SMILESC[C-](CCC1C=Cc2ccccc21)CC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H23.2ClH.Zr/c1-17(16-21-15-14-19-7-3-5-9-23(19)21)10-11-20-13-12-18-6-2-4-8-22(18)20;;;/h2-9,12-15,20-21H,10-11,16H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyAGZWWTPPXVJUTC-UHFFFAOYSA-L
XLogP0.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride?
The IUPAC name of 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride (CID 87676970) is 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride.
What is the SMILES notation for 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride?
The canonical SMILES for 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride is C[C-](CCC1C=Cc2ccccc21)CC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride?
The InChIKey is AGZWWTPPXVJUTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23.2ClH.Zr/c1-17(16-21-15-14-19-7-3-5-9-23(19)21)10-11-20-13-12-18-6-2-4-8-22(18)20;;;/h2-9,12-15,20-21H,10-11,16H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride?
1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride has a molecular weight of 461.57 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride is sourced from PubChem (CID 87676970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).