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

C38H50Cl2SiZr — CID 87140550

IUPAC2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC([Si](C)(C)C)=C1.Cl.Cl
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;;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2
InChIKeyBQGYPWIPDINOAT-UHFFFAOYSA-N
MW697.03 g/mol
LogP11.07
Rot. Bonds2

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

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride (PubChem CID 87140550) has the molecular formula C38H50Cl2SiZr and a molecular weight of 697.03 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride
PubChem CID87140550
Molecular FormulaC38H50Cl2SiZr
Molecular Weight697.03 g/mol
Exact Mass694.21
IUPAC Name2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC([Si](C)(C)C)=C1.Cl.Cl
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;;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2
InChIKeyBQGYPWIPDINOAT-UHFFFAOYSA-N
XLogP11.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.03
LogP ≤ 511.07
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-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride?
The IUPAC name of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride (CID 87140550) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride.
What is the SMILES notation for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride?
The canonical SMILES for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride is CC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC([Si](C)(C)C)=C1.Cl.Cl.
What is the InChIKey of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride?
The InChIKey is BQGYPWIPDINOAT-UHFFFAOYSA-N. 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;;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2.
What are the key properties of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride?
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride has a molecular weight of 697.03 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride is sourced from PubChem (CID 87140550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).