bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride

C47H54Cl2SiZr — CID 21113431

IUPACbis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride
SMILESCc1[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c2c1[Si](C)(c1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12)C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C47H54Si.2ClH.Zr/c1-31-29-35-15-13-19-40(33-21-25-37(26-22-33)46(3,4)5)42(35)44(31)48(9,39-17-11-10-12-18-39)45-32(2)30-36-16-14-20-41(43(36)45)34-23-27-38(28-24-34)47(6,7)8;;;/h13-16,19-30,39H,10-12,17-18H2,1-9H3;2*1H;/q-2;;;+4/p-2
InChIKeyDIZTYNXRPVGBFK-UHFFFAOYSA-L
MW809.17 g/mol
LogP6.51
Rot. Bonds5

About bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride

bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride (PubChem CID 21113431) has the molecular formula C47H54Cl2SiZr and a molecular weight of 809.17 g/mol. Its IUPAC name is bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Namebis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride
PubChem CID21113431
Molecular FormulaC47H54Cl2SiZr
Molecular Weight809.17 g/mol
Exact Mass806.24
IUPAC Namebis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride
SMILESCc1[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c2c1[Si](C)(c1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12)C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C47H54Si.2ClH.Zr/c1-31-29-35-15-13-19-40(33-21-25-37(26-22-33)46(3,4)5)42(35)44(31)48(9,39-17-11-10-12-18-39)45-32(2)30-36-16-14-20-41(43(36)45)34-23-27-38(28-24-34)47(6,7)8;;;/h13-16,19-30,39H,10-12,17-18H2,1-9H3;2*1H;/q-2;;;+4/p-2
InChIKeyDIZTYNXRPVGBFK-UHFFFAOYSA-L
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.17
LogP ≤ 56.51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The IUPAC name of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride (CID 21113431) is bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride.
What is the SMILES notation for bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The canonical SMILES for bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride is Cc1[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c2c1[Si](C)(c1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12)C1CCCCC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The InChIKey is DIZTYNXRPVGBFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H54Si.2ClH.Zr/c1-31-29-35-15-13-19-40(33-21-25-37(26-22-33)46(3,4)5)42(35)44(31)48(9,39-17-11-10-12-18-39)45-32(2)30-36-16-14-20-41(43(36)45)34-23-27-38(28-24-34)47(6,7)8;;;/h13-16,19-30,39H,10-12,17-18H2,1-9H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride has a molecular weight of 809.17 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 21113431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).