2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride

C21H23Cl2Zr — CID 162237339

IUPAC2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1ccc(-c2cccc3[cH-]c(C(C)C)cc23)c(C)c1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H23.2ClH.Zr/c1-13(2)18-11-17-7-6-8-20(21(17)12-18)19-10-9-14(3)15(4)16(19)5;;;/h6-13H,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyXAZPVKIEYNBGLI-UHFFFAOYSA-L
MW437.55 g/mol
LogP0.28
Rot. Bonds2

About 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride

2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 162237339) has the molecular formula C21H23Cl2Zr and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID162237339
Molecular FormulaC21H23Cl2Zr
Molecular Weight437.55 g/mol
Exact Mass435.02
IUPAC Name2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1ccc(-c2cccc3[cH-]c(C(C)C)cc23)c(C)c1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H23.2ClH.Zr/c1-13(2)18-11-17-7-6-8-20(21(17)12-18)19-10-9-14(3)15(4)16(19)5;;;/h6-13H,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyXAZPVKIEYNBGLI-UHFFFAOYSA-L
XLogP0.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.28
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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Related Compounds

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dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride
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dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-1H-inden-1-ide
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1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
CID 87421410
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CID 87905860
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride (CID 162237339) is 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride is Cc1ccc(-c2cccc3[cH-]c(C(C)C)cc23)c(C)c1C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is XAZPVKIEYNBGLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.2ClH.Zr/c1-13(2)18-11-17-7-6-8-20(21(17)12-18)19-10-9-14(3)15(4)16(19)5;;;/h6-13H,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?
2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 437.55 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 162237339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).