bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)

C58H86Cl2SiZr — CID 162291574

IUPACbis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)
SMILESCCC[Si](C)(C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21)C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C56H80Si.2CH3.2ClH.Zr/c1-9-34-57(8,53-43(35-39-18-12-10-13-19-39)37-51-47(22-16-24-49(51)53)41-26-30-45(31-27-41)55(2,3)4)54-44(36-40-20-14-11-15-21-40)38-52-48(23-17-25-50(52)54)42-28-32-46(33-29-42)56(5,6)7;;;;;/h16-17,22-33,39-40,43-44,49-54H,9-15,18-21,34-38H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyQXDZHICCYYRLGJ-UHFFFAOYSA-L
MW973.54 g/mol
LogP18.84
Rot. Bonds10

About bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)

bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162291574) has the molecular formula C58H86Cl2SiZr and a molecular weight of 973.54 g/mol. Its IUPAC name is bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Namebis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)
PubChem CID162291574
Molecular FormulaC58H86Cl2SiZr
Molecular Weight973.54 g/mol
Exact Mass970.49
IUPAC Namebis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)
SMILESCCC[Si](C)(C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21)C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C56H80Si.2CH3.2ClH.Zr/c1-9-34-57(8,53-43(35-39-18-12-10-13-19-39)37-51-47(22-16-24-49(51)53)41-26-30-45(31-27-41)55(2,3)4)54-44(36-40-20-14-11-15-21-40)38-52-48(23-17-25-50(52)54)42-28-32-46(33-29-42)56(5,6)7;;;;;/h16-17,22-33,39-40,43-44,49-54H,9-15,18-21,34-38H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyQXDZHICCYYRLGJ-UHFFFAOYSA-L
XLogP18.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.54
LogP ≤ 518.84
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[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)?
The IUPAC name of bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+) (CID 162291574) is bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+).
What is the SMILES notation for bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)?
The canonical SMILES for bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+) is CCC[Si](C)(C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21)C1C(CC2CCCCC2)CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)?
The InChIKey is QXDZHICCYYRLGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H80Si.2CH3.2ClH.Zr/c1-9-34-57(8,53-43(35-39-18-12-10-13-19-39)37-51-47(22-16-24-49(51)53)41-26-30-45(31-27-41)55(2,3)4)54-44(36-40-20-14-11-15-21-40)38-52-48(23-17-25-50(52)54)42-28-32-46(33-29-42)56(5,6)7;;;;;/h16-17,22-33,39-40,43-44,49-54H,9-15,18-21,34-38H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+)?
bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 973.54 g/mol, XLogP of 18.84, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-tert-butylphenyl)-2-(cyclohexylmethyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-methyl-propylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162291574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).