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

C24H29Zr- — CID 154511524

IUPAC4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Zr]
InChIInChI=1S/C24H29.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;/q-1;
InChIKeyMCZNJKKBNYKTAR-UHFFFAOYSA-N
MW408.72 g/mol
LogP7.13
Rot. Bonds1

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

4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium (PubChem CID 154511524) has the molecular formula C24H29Zr- and a molecular weight of 408.72 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
PubChem CID154511524
Molecular FormulaC24H29Zr-
Molecular Weight408.72 g/mol
Exact Mass407.13
IUPAC Name4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
SMILESCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Zr]
InChIInChI=1S/C24H29.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;/q-1;
InChIKeyMCZNJKKBNYKTAR-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 57.13
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(3+);dichloride
CID 158605448
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
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 175331642
lithium 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide
CID 22023088
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
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173284099
CID 173284099
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
CID 173168918
CID 173168918
lithium 4-(3,5-ditert-butylphenyl)-1H-inden-1-ide
CID 22023038

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium (CID 154511524) is 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium is Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2[cH-]1.[Zr].
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The InChIKey is MCZNJKKBNYKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29.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;/q-1;.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium has a molecular weight of 408.72 g/mol, XLogP of 7.13, 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 is sourced from PubChem (CID 154511524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).