4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride

C28H33Cl2Zr — CID 89453384

IUPAC4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CC=CCC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H33.2ClH.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;;;/h6-9,11-15,18-19H,5,10,16-17,20H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyBAQXPHVTFSOENU-UHFFFAOYSA-L
MW531.70 g/mol
LogP2.21
Rot. Bonds4

About 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride

4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 89453384) has the molecular formula C28H33Cl2Zr and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID89453384
Molecular FormulaC28H33Cl2Zr
Molecular Weight531.70 g/mol
Exact Mass529.10
IUPAC Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CC=CCC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C28H33.2ClH.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;;;/h6-9,11-15,18-19H,5,10,16-17,20H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyBAQXPHVTFSOENU-UHFFFAOYSA-L
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159406845
CID 87381627
CID 87381627
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
CID 87381832
CID 87381832
CID 87381425
CID 87381425
CID 87381909
CID 87381909
CID 87381421
CID 87381421
CID 87381444
CID 87381444
CID 87381333
CID 87381333
CID 173068360
CID 173068360

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride (CID 89453384) is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride is CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CC=CCC1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is BAQXPHVTFSOENU-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33.2ClH.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;;;/h6-9,11-15,18-19H,5,10,16-17,20H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 531.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 89453384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).