4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium

C20H21Zr- — CID 142736081

IUPAC4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
SMILESCCCCc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.[Zr]
InChIInChI=1S/C20H21.Zr/c1-3-4-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(2)14-20(18)19;/h5,7-14H,3-4,6H2,1-2H3;/q-1;
InChIKeyFMLJLZVDCSQZJJ-UHFFFAOYSA-N
MW352.61 g/mol
LogP5.87
Rot. Bonds4

About 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium

4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium (PubChem CID 142736081) has the molecular formula C20H21Zr- and a molecular weight of 352.61 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
PubChem CID142736081
Molecular FormulaC20H21Zr-
Molecular Weight352.61 g/mol
Exact Mass351.07
IUPAC Name4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
SMILESCCCCc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.[Zr]
InChIInChI=1S/C20H21.Zr/c1-3-4-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(2)14-20(18)19;/h5,7-14H,3-4,6H2,1-2H3;/q-1;
InChIKeyFMLJLZVDCSQZJJ-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 55.87
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

dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
CID 140997786
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173111924
CID 173314158
CID 173314158
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 175331642
CID 173284099
CID 173284099
2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
CID 168786497
CID 22507886
CID 22507886

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The IUPAC name of 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium (CID 142736081) is 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium.
What is the SMILES notation for 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The canonical SMILES for 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium is CCCCc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.[Zr].
What is the InChIKey of 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
The InChIKey is FMLJLZVDCSQZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21.Zr/c1-3-4-6-16-9-11-17(12-10-16)19-8-5-7-18-13-15(2)14-20(18)19;/h5,7-14H,3-4,6H2,1-2H3;/q-1;.
What are the key properties of 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium?
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium has a molecular weight of 352.61 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium is sourced from PubChem (CID 142736081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).