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

C58H61Cl2F3SiZr-2 — CID 158656579

IUPACbis(2-[2-(cycloheptylmethyl)-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-].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1
InChIInChI=1S/2C27H27.C4H7F3Si.2ClH.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;1-8-3-2-4(5,6)7;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXINHWNQIHRLPOT-UHFFFAOYSA-L
MW1005.34 g/mol
LogP11.90
Rot. Bonds8

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

bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 158656579) has the molecular formula C58H61Cl2F3SiZr-2 and a molecular weight of 1005.34 g/mol. Its IUPAC name is bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID158656579
Molecular FormulaC58H61Cl2F3SiZr-2
Molecular Weight1005.34 g/mol
Exact Mass1002.29
IUPAC Namebis(2-[2-(cycloheptylmethyl)-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-].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1
InChIInChI=1S/2C27H27.C4H7F3Si.2ClH.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;1-8-3-2-4(5,6)7;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXINHWNQIHRLPOT-UHFFFAOYSA-L
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.34
LogP ≤ 511.90
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(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 158656579) is bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2-[2-(cycloheptylmethyl)-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-].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.
What is the InChIKey of bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is XINHWNQIHRLPOT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H27.C4H7F3Si.2ClH.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;1-8-3-2-4(5,6)7;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1005.34 g/mol, XLogP of 11.90, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 158656579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).