2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride

C38H48Cl2SiZr-2 — CID 87140551

IUPAC2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC([Si](C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C9H15Si.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;6-8H,1-4H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJMKUQMGAPOYJLM-UHFFFAOYSA-L
MW695.02 g/mol
LogP4.69
Rot. Bonds3

About 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride

2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride (PubChem CID 87140551) has the molecular formula C38H48Cl2SiZr-2 and a molecular weight of 695.02 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride
PubChem CID87140551
Molecular FormulaC38H48Cl2SiZr-2
Molecular Weight695.02 g/mol
Exact Mass692.20
IUPAC Name2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC([Si](C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C9H15Si.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;6-8H,1-4H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJMKUQMGAPOYJLM-UHFFFAOYSA-L
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.02
LogP ≤ 54.69
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 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride?
The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride (CID 87140551) is 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride.
What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride?
The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC([Si](C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.
What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride?
The InChIKey is JMKUQMGAPOYJLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C9H15Si.C8H8.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;6-8H,1-4H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride?
2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride has a molecular weight of 695.02 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9H-fluoren-9-ide;2-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dichloride is sourced from PubChem (CID 87140551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).