4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride

C27H35Cl2Zr- — CID 89463920

IUPAC4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCCC(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[Zr]
InChIInChI=1S/C27H33.2ClH.Zr/c1-3-20(2)23-13-15-24(16-14-23)26-12-8-11-25-18-22(19-27(25)26)17-21-9-6-4-5-7-10-21;;;/h8,11-16,18-21H,3-7,9-10,17H2,1-2H3;2*1H;/q-1;;;
InChIKeyIUZZVWOTBIGXOC-UHFFFAOYSA-N
MW521.71 g/mol
LogP9.09
Rot. Bonds5

About 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride

4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride (PubChem CID 89463920) has the molecular formula C27H35Cl2Zr- and a molecular weight of 521.71 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
PubChem CID89463920
Molecular FormulaC27H35Cl2Zr-
Molecular Weight521.71 g/mol
Exact Mass519.12
IUPAC Name4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCCC(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[Zr]
InChIInChI=1S/C27H33.2ClH.Zr/c1-3-20(2)23-13-15-24(16-14-23)26-12-8-11-25-18-22(19-27(25)26)17-21-9-6-4-5-7-10-21;;;/h8,11-16,18-21H,3-7,9-10,17H2,1-2H3;2*1H;/q-1;;;
InChIKeyIUZZVWOTBIGXOC-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 59.09
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 87323249
CID 87323249
CID 87477287
CID 87477287
[4-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane;dichlorozirconium
CID 89453317
CID 87476987
CID 87476987
CID 173088651
CID 173088651
CID 87475973
CID 87475973
CID 87474178
CID 87474178
CID 22507900
CID 22507900
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
CID 87674597
CID 87674597
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride?
The IUPAC name of 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride (CID 89463920) is 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride is CCC(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[Zr].
What is the InChIKey of 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride?
The InChIKey is IUZZVWOTBIGXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33.2ClH.Zr/c1-3-20(2)23-13-15-24(16-14-23)26-12-8-11-25-18-22(19-27(25)26)17-21-9-6-4-5-7-10-21;;;/h8,11-16,18-21H,3-7,9-10,17H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride?
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride has a molecular weight of 521.71 g/mol, XLogP of 9.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride is sourced from PubChem (CID 89463920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).