bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

C44H66Cl2S2SiZr — CID 162292773

About bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162292773) has the molecular formula C44H66Cl2S2SiZr and a molecular weight of 849.36 g/mol. Its IUPAC name is bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

• Compound Name: bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
• PubChem CID: 162292773
• Molecular Formula: C44H66Cl2S2SiZr
• Molecular Weight: 849.36 g/mol
• Exact Mass: 846.28
• IUPAC Name: bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
• SMILES: CCC1CC2C(c3ccc(C(C)(C)C)cc3)=C(C)SC2C1[Si](C)(C)C1C(CC)CC2C(c3ccc(C(C)(C)C)cc3)=C(C)SC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C42H60S2Si.2CH3.2ClH.Zr/c1-13-27-23-33-35(29-15-19-31(20-16-29)41(5,6)7)25(3)43-37(33)39(27)45(11,12)40-28(14-2)24-34-36(26(4)44-38(34)40)30-17-21-32(22-18-30)42(8,9)10;;;;;/h15-22,27-28,33-34,37-40H,13-14,23-24H2,1-12H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: JMBJOPIUMIKWOA-UHFFFAOYSA-L
• XLogP: 15.49
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.36
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The IUPAC name of bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (CID 162292773) is bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).

What is the SMILES notation for bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The canonical SMILES for bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is CCC1CC2C(c3ccc(C(C)(C)C)cc3)=C(C)SC2C1[Si](C)(C)C1C(CC)CC2C(c3ccc(C(C)(C)C)cc3)=C(C)SC21.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The InChIKey is JMBJOPIUMIKWOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H60S2Si.2CH3.2ClH.Zr/c1-13-27-23-33-35(29-15-19-31(20-16-29)41(5,6)7)25(3)43-37(33)39(27)45(11,12)40-28(14-2)24-34-36(26(4)44-38(34)40)30-17-21-32(22-18-30)42(8,9)10;;;;;/h15-22,27-28,33-34,37-40H,13-14,23-24H2,1-12H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 849.36 g/mol, XLogP of 15.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(4-tert-butylphenyl)-5-ethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162292773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).