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

C42H46Cl2SiZr — CID 87558368

IUPACbis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride
SMILESCCc1ccc(-c2cccc3[cH-]c(C(C)C)c([Si](C)(C)c4c(C(C)C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C42H46Si.2ClH.Zr/c1-9-29-17-21-31(22-18-29)35-15-11-13-33-25-37(27(3)4)41(39(33)35)43(7,8)42-38(28(5)6)26-34-14-12-16-36(40(34)42)32-23-19-30(10-2)20-24-32;;;/h11-28H,9-10H2,1-8H3;2*1H;/q-2;;;+4/p-2
InChIKeyOHTDTBLOZNHVHA-UHFFFAOYSA-L
MW741.05 g/mol
LogP4.96
Rot. Bonds8

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

bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride (PubChem CID 87558368) has the molecular formula C42H46Cl2SiZr and a molecular weight of 741.05 g/mol. Its IUPAC name is bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Namebis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride
PubChem CID87558368
Molecular FormulaC42H46Cl2SiZr
Molecular Weight741.05 g/mol
Exact Mass738.18
IUPAC Namebis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride
SMILESCCc1ccc(-c2cccc3[cH-]c(C(C)C)c([Si](C)(C)c4c(C(C)C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C42H46Si.2ClH.Zr/c1-9-29-17-21-31(22-18-29)35-15-11-13-33-25-37(27(3)4)41(39(33)35)43(7,8)42-38(28(5)6)26-34-14-12-16-36(40(34)42)32-23-19-30(10-2)20-24-32;;;/h11-28H,9-10H2,1-8H3;2*1H;/q-2;;;+4/p-2
InChIKeyOHTDTBLOZNHVHA-UHFFFAOYSA-L
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.05
LogP ≤ 54.96
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-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride?
The IUPAC name of bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride (CID 87558368) is bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride is CCc1ccc(-c2cccc3[cH-]c(C(C)C)c([Si](C)(C)c4c(C(C)C)[cH-]c5cccc(-c6ccc(CC)cc6)c45)c23)cc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride?
The InChIKey is OHTDTBLOZNHVHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H46Si.2ClH.Zr/c1-9-29-17-21-31(22-18-29)35-15-11-13-33-25-37(27(3)4)41(39(33)35)43(7,8)42-38(28(5)6)26-34-14-12-16-36(40(34)42)32-23-19-30(10-2)20-24-32;;;/h11-28H,9-10H2,1-8H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride?
bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride has a molecular weight of 741.05 g/mol, XLogP of 4.96, 8 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-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 87558368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).