4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride

C26H31Cl2Zr — CID 87531377

IUPAC4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31.2ClH.Zr/c1-25(2,3)24-13-6-5-11-22(24)21-12-9-10-20-16-19(17-23(20)21)18-26(4)14-7-8-15-26;;;/h5-6,9-13,16-17H,7-8,14-15,18H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeySOELFKBWXHHASD-UHFFFAOYSA-L
MW505.66 g/mol
LogP1.65
Rot. Bonds3

About 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride

4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 87531377) has the molecular formula C26H31Cl2Zr and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID87531377
Molecular FormulaC26H31Cl2Zr
Molecular Weight505.66 g/mol
Exact Mass503.08
IUPAC Name4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C26H31.2ClH.Zr/c1-25(2,3)24-13-6-5-11-22(24)21-12-9-10-20-16-19(17-23(20)21)18-26(4)14-7-8-15-26;;;/h5-6,9-13,16-17H,7-8,14-15,18H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeySOELFKBWXHHASD-UHFFFAOYSA-L
XLogP1.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride (CID 87531377) is 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride is CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is SOELFKBWXHHASD-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31.2ClH.Zr/c1-25(2,3)24-13-6-5-11-22(24)21-12-9-10-20-16-19(17-23(20)21)18-26(4)14-7-8-15-26;;;/h5-6,9-13,16-17H,7-8,14-15,18H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride?
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 505.66 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87531377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).