bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium

C29H42Cl2SiZr-2 — CID 154441998

IUPACbis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium
SMILESC[Si](c1ccccc1)=[Zr](Cl)Cl.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cc1cc(C(C)(C)C)c(C)[cH-]1
InChIInChI=1S/2C11H17.C7H8Si.2ClH.Zr/c2*1-8-6-9(2)10(7-8)11(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-7H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOIKAXHQCKUWRNN-UHFFFAOYSA-L
MW580.87 g/mol
LogP9.08
Rot. Bonds1

About bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium

bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium (PubChem CID 154441998) has the molecular formula C29H42Cl2SiZr-2 and a molecular weight of 580.87 g/mol. Its IUPAC name is bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium.

Molecular Properties

Compound Namebis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium
PubChem CID154441998
Molecular FormulaC29H42Cl2SiZr-2
Molecular Weight580.87 g/mol
Exact Mass578.15
IUPAC Namebis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium
SMILESC[Si](c1ccccc1)=[Zr](Cl)Cl.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cc1cc(C(C)(C)C)c(C)[cH-]1
InChIInChI=1S/2C11H17.C7H8Si.2ClH.Zr/c2*1-8-6-9(2)10(7-8)11(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-7H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyOIKAXHQCKUWRNN-UHFFFAOYSA-L
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.87
LogP ≤ 59.08
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-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium?
The IUPAC name of bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium (CID 154441998) is bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium.
What is the SMILES notation for bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium?
The canonical SMILES for bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium is C[Si](c1ccccc1)=[Zr](Cl)Cl.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cc1cc(C(C)(C)C)c(C)[cH-]1.
What is the InChIKey of bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium?
The InChIKey is OIKAXHQCKUWRNN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H17.C7H8Si.2ClH.Zr/c2*1-8-6-9(2)10(7-8)11(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-7H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium?
bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium has a molecular weight of 580.87 g/mol, XLogP of 9.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene);dichloro-[methyl(phenyl)silylidene]zirconium is sourced from PubChem (CID 154441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).