4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

C52H62Cl2SiZr-2 — CID 161438102

IUPAC4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCC1CCC(c2cc3c(-c4ccc(C5CCCCC5)cc4)cccc3[cH-]2)CC1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C28H33.C22H23.C2H6Si.2ClH.Zr/c1-20-10-12-23(13-11-20)26-18-25-8-5-9-27(28(25)19-26)24-16-14-22(15-17-24)21-6-3-2-4-7-21;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h5,8-9,14-21,23H,2-4,6-7,10-13H2,1H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKECVYJLSONFBLS-UHFFFAOYSA-L
MW877.28 g/mol
LogP9.94
Rot. Bonds5

About 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride

4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 161438102) has the molecular formula C52H62Cl2SiZr-2 and a molecular weight of 877.28 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID161438102
Molecular FormulaC52H62Cl2SiZr-2
Molecular Weight877.28 g/mol
Exact Mass874.31
IUPAC Name4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESCC1CCC(c2cc3c(-c4ccc(C5CCCCC5)cc4)cccc3[cH-]2)CC1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C28H33.C22H23.C2H6Si.2ClH.Zr/c1-20-10-12-23(13-11-20)26-18-25-8-5-9-27(28(25)19-26)24-16-14-22(15-17-24)21-6-3-2-4-7-21;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h5,8-9,14-21,23H,2-4,6-7,10-13H2,1H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKECVYJLSONFBLS-UHFFFAOYSA-L
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.28
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 161438102) is 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is CC1CCC(c2cc3c(-c4ccc(C5CCCCC5)cc4)cccc3[cH-]2)CC1.C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is KECVYJLSONFBLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33.C22H23.C2H6Si.2ClH.Zr/c1-20-10-12-23(13-11-20)26-18-25-8-5-9-27(28(25)19-26)24-16-14-22(15-17-24)21-6-3-2-4-7-21;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h5,8-9,14-21,23H,2-4,6-7,10-13H2,1H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride?
4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 877.28 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-2-(4-methylcyclohexyl)-1H-inden-1-ide;4-(4-cyclohexylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 161438102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).