bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride

C26H32Br2Cl2P2SiZr-2 — CID 159633593

IUPACbis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C12H13BrP.C2H6Si.2ClH.Zr/c2*1-8-4-9-6-10(14(2)3)7-12(13)11(9)5-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyACUKZEUTVLIVBX-UHFFFAOYSA-L
MW756.51 g/mol
LogP2.79
Rot. Bonds2

About bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride

bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159633593) has the molecular formula C26H32Br2Cl2P2SiZr-2 and a molecular weight of 756.51 g/mol. Its IUPAC name is bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride
PubChem CID159633593
Molecular FormulaC26H32Br2Cl2P2SiZr-2
Molecular Weight756.51 g/mol
Exact Mass751.86
IUPAC Namebis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C12H13BrP.C2H6Si.2ClH.Zr/c2*1-8-4-9-6-10(14(2)3)7-12(13)11(9)5-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyACUKZEUTVLIVBX-UHFFFAOYSA-L
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.51
LogP ≤ 52.79
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride (CID 159633593) is bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.Cc1cc2c(Br)cc(P(C)C)cc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is ACUKZEUTVLIVBX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H13BrP.C2H6Si.2ClH.Zr/c2*1-8-4-9-6-10(14(2)3)7-12(13)11(9)5-8;1-3-2;;;/h2*4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride?
bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 756.51 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7-bromo-2-methyl-3H-inden-3-id-5-yl)-dimethylphosphane);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159633593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).