[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

C45H70Cl2SSiZr — CID 162298359

About [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)

[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162298359) has the molecular formula C45H70Cl2SSiZr and a molecular weight of 833.34 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
• PubChem CID: 162298359
• Molecular Formula: C45H70Cl2SSiZr
• Molecular Weight: 833.34 g/mol
• Exact Mass: 830.34
• IUPAC Name: [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)
• SMILES: CC1=C(c2ccc(C(C)(C)C)cc2)C2CC(C)C([Si](C)(C)C3C(C(C)C)CC4C(c5ccc(C(C)(C)C)cc5)CCCC43)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C43H64SSi.2CH3.2ClH.Zr/c1-26(2)35-25-36-33(29-16-20-31(21-17-29)42(5,6)7)14-13-15-34(36)41(35)45(11,12)40-27(3)24-37-38(28(4)44-39(37)40)30-18-22-32(23-19-30)43(8,9)10;;;;;/h16-23,26-27,33-37,39-41H,13-15,24-25H2,1-12H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: DJRZHWBXLYVOIO-UHFFFAOYSA-L
• XLogP: 15.39
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.34
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The IUPAC name of [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) (CID 162298359) is [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+).

What is the SMILES notation for [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The canonical SMILES for [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is CC1=C(c2ccc(C(C)(C)C)cc2)C2CC(C)C([Si](C)(C)C3C(C(C)C)CC4C(c5ccc(C(C)(C)C)cc5)CCCC43)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

The InChIKey is DJRZHWBXLYVOIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H64SSi.2CH3.2ClH.Zr/c1-26(2)35-25-36-33(29-16-20-31(21-17-29)42(5,6)7)14-13-15-34(36)41(35)45(11,12)40-27(3)24-37-38(28(4)44-39(37)40)30-18-22-32(23-19-30)43(8,9)10;;;;;/h16-23,26-27,33-37,39-41H,13-15,24-25H2,1-12H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+)?

[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 833.34 g/mol, XLogP of 15.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylphenyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162298359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).