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

C20H23Cl2Zr- — CID 87879324

IUPAC4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr]
InChIInChI=1S/C20H21.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;;;/h5-13H,1-4H3;2*1H;/q-1;;;
InChIKeyMKNAOFNVKJFNKV-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.67
Rot. Bonds1

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

4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride (PubChem CID 87879324) has the molecular formula C20H23Cl2Zr- and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
PubChem CID87879324
Molecular FormulaC20H23Cl2Zr-
Molecular Weight425.53 g/mol
Exact Mass423.02
IUPAC Name4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr]
InChIInChI=1S/C20H21.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;;;/h5-13H,1-4H3;2*1H;/q-1;;;
InChIKeyMKNAOFNVKJFNKV-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.67
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

bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173284099
CID 173284099
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 175331642
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
bis(4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 150174113
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
CID 87508781
CID 87508781
CID 173098186
CID 173098186

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The IUPAC name of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride (CID 87879324) is 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride is Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl.Cl.[Zr].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The InChIKey is MKNAOFNVKJFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21.2ClH.Zr/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;;;/h5-13H,1-4H3;2*1H;/q-1;;;.
What are the key properties of 4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride has a molecular weight of 425.53 g/mol, XLogP of 6.67, 1 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-methyl-1H-inden-1-ide;zirconium;dihydrochloride is sourced from PubChem (CID 87879324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).