2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride

C20H21Cl2Zr — CID 174379784

IUPAC2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.2ClH.Zr/c1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;;;/h4-13H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyJYUJRBONVIDZBC-UHFFFAOYSA-L
MW423.52 g/mol
LogP-0.18
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride

2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 174379784) has the molecular formula C20H21Cl2Zr and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID174379784
Molecular FormulaC20H21Cl2Zr
Molecular Weight423.52 g/mol
Exact Mass421.01
IUPAC Name2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H21.2ClH.Zr/c1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;;;/h4-13H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyJYUJRBONVIDZBC-UHFFFAOYSA-L
XLogP-0.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 5-0.18
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

CID 172999115
CID 172999115
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
CID 173313790
CID 173313790
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
CID 173088370
CID 173088370
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
CID 173162657
CID 87823190
CID 87823190
CID 87398746
CID 87398746

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride (CID 174379784) is 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride is CC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is JYUJRBONVIDZBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.2ClH.Zr/c1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;;;/h4-13H,14H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride?
2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 423.52 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 174379784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).