2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride

C49H52Cl2Zr — CID 23105559

IUPAC2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C26H27.C23H25.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-16(2)17-10-12-19(13-11-17)22-9-5-8-20-14-21(15-23(20)22)18-6-3-4-7-18;;;/h2-10,18-20H,11-16H2,1H3;5,8-16,18H,3-4,6-7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyTVYFIRVMTJLECK-UHFFFAOYSA-L
MW803.08 g/mol
LogP8.01
Rot. Bonds5

About 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride

2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride (PubChem CID 23105559) has the molecular formula C49H52Cl2Zr and a molecular weight of 803.08 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride
PubChem CID23105559
Molecular FormulaC49H52Cl2Zr
Molecular Weight803.08 g/mol
Exact Mass800.25
IUPAC Name2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C26H27.C23H25.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-16(2)17-10-12-19(13-11-17)22-9-5-8-20-14-21(15-23(20)22)18-6-3-4-7-18;;;/h2-10,18-20H,11-16H2,1H3;5,8-16,18H,3-4,6-7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyTVYFIRVMTJLECK-UHFFFAOYSA-L
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 58.01
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 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride?
The IUPAC name of 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride (CID 23105559) is 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride.
What is the SMILES notation for 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride?
The canonical SMILES for 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride is CC(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride?
The InChIKey is TVYFIRVMTJLECK-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27.C23H25.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-16(2)17-10-12-19(13-11-17)22-9-5-8-20-14-21(15-23(20)22)18-6-3-4-7-18;;;/h2-10,18-20H,11-16H2,1H3;5,8-16,18H,3-4,6-7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride?
2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride has a molecular weight of 803.08 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;zirconium(4+);dichloride is sourced from PubChem (CID 23105559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).