bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

C51H68Cl2HfSi2-2 — CID 87270827

IUPACbis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC[Si](CC)(CC)c1ccc(C(=[Hf+2])c2ccc([Si](CC)(CC)CC)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C25H38Si2.C21H25.C5H5.2ClH.Hf/c1-7-26(8-2,9-3)24-17-13-22(14-18-24)21-23-15-19-25(20-16-23)27(10-4,11-5)12-6;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h13-20H,7-12H2,1-6H3;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyAIRYLFDPIBCWMB-UHFFFAOYSA-L
MW986.67 g/mol
LogP7.85
Rot. Bonds10

About bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87270827) has the molecular formula C51H68Cl2HfSi2-2 and a molecular weight of 986.67 g/mol. Its IUPAC name is bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87270827
Molecular FormulaC51H68Cl2HfSi2-2
Molecular Weight986.67 g/mol
Exact Mass986.37
IUPAC Namebis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC[Si](CC)(CC)c1ccc(C(=[Hf+2])c2ccc([Si](CC)(CC)CC)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C25H38Si2.C21H25.C5H5.2ClH.Hf/c1-7-26(8-2,9-3)24-17-13-22(14-18-24)21-23-15-19-25(20-16-23)27(10-4,11-5)12-6;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h13-20H,7-12H2,1-6H3;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyAIRYLFDPIBCWMB-UHFFFAOYSA-L
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.67
LogP ≤ 57.85
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(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87270827) is bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC[Si](CC)(CC)c1ccc(C(=[Hf+2])c2ccc([Si](CC)(CC)CC)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is AIRYLFDPIBCWMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H38Si2.C21H25.C5H5.2ClH.Hf/c1-7-26(8-2,9-3)24-17-13-22(14-18-24)21-23-15-19-25(20-16-23)27(10-4,11-5)12-6;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h13-20H,7-12H2,1-6H3;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 986.67 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87270827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).