bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

C54H53Cl2F3SiZr-2 — CID 160929105

IUPACbis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C25H23.C4H7F3Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-8-3-2-4(5,6)7;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHUIZDEIWRKXXOJ-UHFFFAOYSA-L
MW949.23 g/mol
LogP10.34
Rot. Bonds8

About bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 160929105) has the molecular formula C54H53Cl2F3SiZr-2 and a molecular weight of 949.23 g/mol. Its IUPAC name is bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID160929105
Molecular FormulaC54H53Cl2F3SiZr-2
Molecular Weight949.23 g/mol
Exact Mass946.23
IUPAC Namebis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1
InChIInChI=1S/2C25H23.C4H7F3Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-8-3-2-4(5,6)7;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHUIZDEIWRKXXOJ-UHFFFAOYSA-L
XLogP10.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.23
LogP ≤ 510.34
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 bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 160929105) is bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.c1ccc2c(-c3cccc4[cH-]c(CC5CCCC5)cc34)cccc2c1.
What is the InChIKey of bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is HUIZDEIWRKXXOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C4H7F3Si.2ClH.Zr/c2*1-2-8-18(7-1)15-19-16-21-11-6-14-24(25(21)17-19)23-13-5-10-20-9-3-4-12-22(20)23;1-8-3-2-4(5,6)7;;;/h2*3-6,9-14,16-18H,1-2,7-8,15H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 949.23 g/mol, XLogP of 10.34, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 160929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).