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

C21H25Cl2Zr- — CID 87879331

IUPAC4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr]
InChIInChI=1S/C21H23.2ClH.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;;;/h6-14H,5H2,1-4H3;2*1H;/q-1;;;
InChIKeyBNMGLXAWCHOKHN-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.93
Rot. Bonds2

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

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride (PubChem CID 87879331) has the molecular formula C21H25Cl2Zr- and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
PubChem CID87879331
Molecular FormulaC21H25Cl2Zr-
Molecular Weight439.56 g/mol
Exact Mass437.04
IUPAC Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr]
InChIInChI=1S/C21H23.2ClH.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;;;/h6-14H,5H2,1-4H3;2*1H;/q-1;;;
InChIKeyBNMGLXAWCHOKHN-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.93
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-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
CID 22990524
CID 173107318
CID 173107318
CID 173098186
CID 173098186
CID 87508406
CID 87508406
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
CID 87935572
CID 87935572
bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
CID 159250775
CID 87473898
CID 87473898
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride?
The IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride (CID 87879331) is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride is CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride?
The InChIKey is BNMGLXAWCHOKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23.2ClH.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;;;/h6-14H,5H2,1-4H3;2*1H;/q-1;;;.
What are the key properties of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride?
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride has a molecular weight of 439.56 g/mol, XLogP of 6.93, 2 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;zirconium;dihydrochloride is sourced from PubChem (CID 87879331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).