bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide

C34H32SiZr — CID 173203571

IUPACbis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1cccc([Si](=[Zr+2])c2cccc(C)c2)c1.[C-]1=CC=CC1
InChIInChI=1S/C15H13.C14H14Si.C5H5.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14;1-2-4-5-3-1;/h3-9H,1-2H3;3-10H,1-2H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyWKLKVFOPQGEXDQ-UHFFFAOYSA-N
MW559.94 g/mol
LogP7.59
Rot. Bonds2

About bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide

bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide (PubChem CID 173203571) has the molecular formula C34H32SiZr and a molecular weight of 559.94 g/mol. Its IUPAC name is bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namebis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide
PubChem CID173203571
Molecular FormulaC34H32SiZr
Molecular Weight559.94 g/mol
Exact Mass558.13
IUPAC Namebis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1cccc([Si](=[Zr+2])c2cccc(C)c2)c1.[C-]1=CC=CC1
InChIInChI=1S/C15H13.C14H14Si.C5H5.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14;1-2-4-5-3-1;/h3-9H,1-2H3;3-10H,1-2H3;1-3H,4H2;/q-1;;-1;+2
InChIKeyWKLKVFOPQGEXDQ-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 57.59
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(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide?
The IUPAC name of bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide (CID 173203571) is bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide.
What is the SMILES notation for bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide?
The canonical SMILES for bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide is Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1cccc([Si](=[Zr+2])c2cccc(C)c2)c1.[C-]1=CC=CC1.
What is the InChIKey of bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide?
The InChIKey is WKLKVFOPQGEXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13.C14H14Si.C5H5.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14;1-2-4-5-3-1;/h3-9H,1-2H3;3-10H,1-2H3;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide?
bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide has a molecular weight of 559.94 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl)silylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide is sourced from PubChem (CID 173203571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).