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

C21H23Cl2Zr- — CID 152758320

IUPAC4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl
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;;;+2/p-2
InChIKeyFEHTUJRNVBQBAQ-UHFFFAOYSA-L
MW437.55 g/mol
LogP7.46
Rot. Bonds2

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

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 152758320) has the molecular formula C21H23Cl2Zr- and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
PubChem CID152758320
Molecular FormulaC21H23Cl2Zr-
Molecular Weight437.55 g/mol
Exact Mass435.02
IUPAC Name4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl
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;;;+2/p-2
InChIKeyFEHTUJRNVBQBAQ-UHFFFAOYSA-L
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 57.46
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;zirconium;dihydrochloride
CID 87879331
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
4-(4-bromophenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 174390644
CID 173098186
CID 173098186
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 173098301
CID 173098301
CID 173246133
CID 173246133
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
CID 173134162
CID 173134162

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium (CID 152758320) is 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium is CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is FEHTUJRNVBQBAQ-UHFFFAOYSA-L. 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;;;+2/p-2.
What are the key properties of 4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium?
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 437.55 g/mol, XLogP of 7.46, 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;dichlorozirconium is sourced from PubChem (CID 152758320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).