bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)

C38H38SiZr — CID 173245755

IUPACbis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
SMILESCCc1ccc(-c2cccc3[cH-]c(C)c([Si](C)(C)c4c(C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Zr+2]
InChIInChI=1S/C38H38Si.Zr/c1-7-27-15-19-29(20-16-27)33-13-9-11-31-23-25(3)37(35(31)33)39(5,6)38-26(4)24-32-12-10-14-34(36(32)38)30-21-17-28(8-2)18-22-30;/h9-24H,7-8H2,1-6H3;/q-2;+2
InChIKeyOSLPGBDLXZPRCL-UHFFFAOYSA-N
MW614.03 g/mol
LogP9.33
Rot. Bonds6

About bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)

bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) (PubChem CID 173245755) has the molecular formula C38H38SiZr and a molecular weight of 614.03 g/mol. Its IUPAC name is bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+).

Molecular Properties

Compound Namebis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
PubChem CID173245755
Molecular FormulaC38H38SiZr
Molecular Weight614.03 g/mol
Exact Mass612.18
IUPAC Namebis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
SMILESCCc1ccc(-c2cccc3[cH-]c(C)c([Si](C)(C)c4c(C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Zr+2]
InChIInChI=1S/C38H38Si.Zr/c1-7-27-15-19-29(20-16-27)33-13-9-11-31-23-25(3)37(35(31)33)39(5,6)38-26(4)24-32-12-10-14-34(36(32)38)30-21-17-28(8-2)18-22-30;/h9-24H,7-8H2,1-6H3;/q-2;+2
InChIKeyOSLPGBDLXZPRCL-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.03
LogP ≤ 59.33
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-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The IUPAC name of bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) (CID 173245755) is bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+).
What is the SMILES notation for bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The canonical SMILES for bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) is CCc1ccc(-c2cccc3[cH-]c(C)c([Si](C)(C)c4c(C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Zr+2].
What is the InChIKey of bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The InChIKey is OSLPGBDLXZPRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Si.Zr/c1-7-27-15-19-29(20-16-27)33-13-9-11-31-23-25(3)37(35(31)33)39(5,6)38-26(4)24-32-12-10-14-34(36(32)38)30-21-17-28(8-2)18-22-30;/h9-24H,7-8H2,1-6H3;/q-2;+2.
What are the key properties of bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) has a molecular weight of 614.03 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-(4-ethylphenyl)-2-methyl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) is sourced from PubChem (CID 173245755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).