[4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane

C39H70SSi — CID 162471773

About [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane

[4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane (PubChem CID 162471773) has the molecular formula C39H70SSi and a molecular weight of 599.14 g/mol. Its IUPAC name is [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane.

Molecular Properties

• Compound Name: [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane
• PubChem CID: 162471773
• Molecular Formula: C39H70SSi
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.50
• IUPAC Name: [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane
• SMILES: CC1CC2C(C3CC(C(C)(C)C)CC(C(C)(C)C)C3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3SC21
• InChI: InChI=1S/C39H70SSi/c1-23-19-32-29(26-20-27(38(4,5)6)22-28(21-26)39(7,8)9)16-14-17-30(32)36(23)41(10,11)37-25(3)24(2)34-31-15-12-13-18-33(31)40-35(34)37/h23-37H,12-22H2,1-11H3
• InChIKey: XFCPBVGZYAZMRA-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane?

The IUPAC name of [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane (CID 162471773) is [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane.

What is the SMILES notation for [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane?

The canonical SMILES for [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane is CC1CC2C(C3CC(C(C)(C)C)CC(C(C)(C)C)C3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3SC21.

What is the InChIKey of [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane?

The InChIKey is XFCPBVGZYAZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70SSi/c1-23-19-32-29(26-20-27(38(4,5)6)22-28(21-26)39(7,8)9)16-14-17-30(32)36(23)41(10,11)37-25(3)24(2)34-31-15-12-13-18-33(31)40-35(34)37/h23-37H,12-22H2,1-11H3.

What are the key properties of [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane?

[4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane has a molecular weight of 599.14 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane is sourced from PubChem (CID 162471773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).