bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)

C46H74Cl2SiZr — CID 162292584

About bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)

bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162292584) has the molecular formula C46H74Cl2SiZr and a molecular weight of 817.31 g/mol. Its IUPAC name is bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

• Compound Name: bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)
• PubChem CID: 162292584
• Molecular Formula: C46H74Cl2SiZr
• Molecular Weight: 817.31 g/mol
• Exact Mass: 814.40
• IUPAC Name: bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)
• SMILES: CC[Si](CC)(C1C(C)CC2C(c3ccc(C(C)(C)C)cc3)CCCC21)C1C(C)CC2C(c3ccc(C(C)(C)C)cc3)CCCC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C44H68Si.2CH3.2ClH.Zr/c1-11-45(12-2,41-29(3)27-39-35(15-13-17-37(39)41)31-19-23-33(24-20-31)43(5,6)7)42-30(4)28-40-36(16-14-18-38(40)42)32-21-25-34(26-22-32)44(8,9)10;;;;;/h19-26,29-30,35-42H,11-18,27-28H2,1-10H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: GRCAKFFLKMSEAA-UHFFFAOYSA-L
• XLogP: 15.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.31
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)?

The IUPAC name of bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+) (CID 162292584) is bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+).

What is the SMILES notation for bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)?

The canonical SMILES for bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+) is CC[Si](CC)(C1C(C)CC2C(c3ccc(C(C)(C)C)cc3)CCCC21)C1C(C)CC2C(c3ccc(C(C)(C)C)cc3)CCCC21.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)?

The InChIKey is GRCAKFFLKMSEAA-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H68Si.2CH3.2ClH.Zr/c1-11-45(12-2,41-29(3)27-39-35(15-13-17-37(39)41)31-19-23-33(24-20-31)43(5,6)7)42-30(4)28-40-36(16-14-18-38(40)42)32-21-25-34(26-22-32)44(8,9)10;;;;;/h19-26,29-30,35-42H,11-18,27-28H2,1-10H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+)?

bis[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 817.31 g/mol, XLogP of 15.57, 6 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-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-diethylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).