4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride

C24H29Cl2Zr — CID 158605448

IUPAC4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C24H29.2ClH.Zr/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7;;;/h8-15H,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyCQHVFYGIVUAVOZ-UHFFFAOYSA-L
MW479.63 g/mol
LogP1.13
Rot. Bonds1

About 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride

4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 158605448) has the molecular formula C24H29Cl2Zr and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID158605448
Molecular FormulaC24H29Cl2Zr
Molecular Weight479.63 g/mol
Exact Mass477.07
IUPAC Name4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C24H29.2ClH.Zr/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7;;;/h8-15H,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyCQHVFYGIVUAVOZ-UHFFFAOYSA-L
XLogP1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 51.13
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

4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
bis(4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 150174113
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
lithium 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide
CID 22023088
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 175331642
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
CID 173168918
CID 173168918
2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346
CID 173284099
CID 173284099
bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157120619

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride (CID 158605448) is 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride is Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is CQHVFYGIVUAVOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.2ClH.Zr/c1-16-11-17-9-8-10-21(22(17)12-16)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7;;;/h8-15H,1-7H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride?
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 479.63 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 158605448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).