4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride

C40H42Cl2Zr — CID 22990524

IUPAC4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H23.C19H19.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;;;/h6-14H,5H2,1-4H3;4-13H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQPJAVVQKWUXLRF-UHFFFAOYSA-L
MW684.91 g/mol
LogP5.61
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 22990524) has the molecular formula C40H42Cl2Zr and a molecular weight of 684.91 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID22990524
Molecular FormulaC40H42Cl2Zr
Molecular Weight684.91 g/mol
Exact Mass682.17
IUPAC Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H23.C19H19.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;;;/h6-14H,5H2,1-4H3;4-13H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyQPJAVVQKWUXLRF-UHFFFAOYSA-L
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 55.61
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 173246133
CID 173246133
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
CID 173107318
CID 173107318
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173246401
CID 173246401
CID 173098186
CID 173098186
CID 173313790
CID 173313790
bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
CID 87917419
bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
CID 159250775

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride (CID 22990524) is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride is CC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is QPJAVVQKWUXLRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C19H19.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;;;/h6-14H,5H2,1-4H3;4-13H,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride?
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 684.91 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 22990524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).