bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane

C56H80O2Si — CID 140679016

About bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane

bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (PubChem CID 140679016) has the molecular formula C56H80O2Si and a molecular weight of 813.34 g/mol. Its IUPAC name is bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.

Molecular Properties

• Compound Name: bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
• PubChem CID: 140679016
• Molecular Formula: C56H80O2Si
• Molecular Weight: 813.34 g/mol
• Exact Mass: 812.59
• IUPAC Name: bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
• SMILES: COc1c(C(C)(C)C)cc(C2=CC=CC3C2CC(C2CC2)C3[Si](C)(C)C2C3C=CC=C(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)C3CC2C2CC2)cc1C(C)(C)C
• InChI: InChI=1S/C56H80O2Si/c1-53(2,3)45-27-35(28-46(49(45)57-13)54(4,5)6)37-19-17-21-39-43(37)31-41(33-23-24-33)51(39)59(15,16)52-40-22-18-20-38(44(40)32-42(52)34-25-26-34)36-29-47(55(7,8)9)50(58-14)48(30-36)56(10,11)12/h17-22,27-30,33-34,39-44,51-52H,23-26,31-32H2,1-16H3
• InChIKey: OZFWXTUQAFPLNY-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.34
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?

The IUPAC name of bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (CID 140679016) is bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.

What is the SMILES notation for bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?

The canonical SMILES for bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is COc1c(C(C)(C)C)cc(C2=CC=CC3C2CC(C2CC2)C3[Si](C)(C)C2C3C=CC=C(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)C3CC2C2CC2)cc1C(C)(C)C.

What is the InChIKey of bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?

The InChIKey is OZFWXTUQAFPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80O2Si/c1-53(2,3)45-27-35(28-46(49(45)57-13)54(4,5)6)37-19-17-21-39-43(37)31-41(33-23-24-33)51(39)59(15,16)52-40-22-18-20-38(44(40)32-42(52)34-25-26-34)36-29-47(55(7,8)9)50(58-14)48(30-36)56(10,11)12/h17-22,27-30,33-34,39-44,51-52H,23-26,31-32H2,1-16H3.

What are the key properties of bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?

bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane has a molecular weight of 813.34 g/mol, XLogP of 15.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-cyclopropyl-4-(3,5-ditert-butyl-4-methoxyphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is sourced from PubChem (CID 140679016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).