bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride

C34H46Cl2SiZr — CID 87558239

IUPACbis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride
SMILESCC(C)c1[cH-]c2cccc(C(C)(C)C)c2c1[Si](C)(C)c1c(C(C)C)[cH-]c2cccc(C(C)(C)C)c12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C34H46Si.2ClH.Zr/c1-21(2)25-19-23-15-13-17-27(33(5,6)7)29(23)31(25)35(11,12)32-26(22(3)4)20-24-16-14-18-28(30(24)32)34(8,9)10;;;/h13-22H,1-12H3;2*1H;/q-2;;;+4/p-2
InChIKeyFHLUVLOKRSQZDL-UHFFFAOYSA-L
MW644.96 g/mol
LogP3.10
Rot. Bonds4

About bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride

bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride (PubChem CID 87558239) has the molecular formula C34H46Cl2SiZr and a molecular weight of 644.96 g/mol. Its IUPAC name is bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride
PubChem CID87558239
Molecular FormulaC34H46Cl2SiZr
Molecular Weight644.96 g/mol
Exact Mass642.18
IUPAC Namebis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride
SMILESCC(C)c1[cH-]c2cccc(C(C)(C)C)c2c1[Si](C)(C)c1c(C(C)C)[cH-]c2cccc(C(C)(C)C)c12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C34H46Si.2ClH.Zr/c1-21(2)25-19-23-15-13-17-27(33(5,6)7)29(23)31(25)35(11,12)32-26(22(3)4)20-24-16-14-18-28(30(24)32)34(8,9)10;;;/h13-22H,1-12H3;2*1H;/q-2;;;+4/p-2
InChIKeyFHLUVLOKRSQZDL-UHFFFAOYSA-L
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.96
LogP ≤ 53.10
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(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride?
The IUPAC name of bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride (CID 87558239) is bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride is CC(C)c1[cH-]c2cccc(C(C)(C)C)c2c1[Si](C)(C)c1c(C(C)C)[cH-]c2cccc(C(C)(C)C)c12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride?
The InChIKey is FHLUVLOKRSQZDL-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H46Si.2ClH.Zr/c1-21(2)25-19-23-15-13-17-27(33(5,6)7)29(23)31(25)35(11,12)32-26(22(3)4)20-24-16-14-18-28(30(24)32)34(8,9)10;;;/h13-22H,1-12H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride?
bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride has a molecular weight of 644.96 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-tert-butyl-2-propan-2-yl-3H-inden-3-id-1-yl)-dimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 87558239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).