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

C52H76O2Si — CID 140679013

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

bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (PubChem CID 140679013) has the molecular formula C52H76O2Si and a molecular weight of 761.26 g/mol. Its IUPAC name is bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.

Molecular Properties

• Compound Name: bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
• PubChem CID: 140679013
• Molecular Formula: C52H76O2Si
• Molecular Weight: 761.26 g/mol
• Exact Mass: 760.56
• IUPAC Name: bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
• SMILES: COc1c(C(C)(C)C)cc(C2=CC=CC3C2CC(C)C3[Si](C)(C)C2C(C)CC3C(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)=CC=CC32)cc1C(C)(C)C
• InChI: InChI=1S/C52H76O2Si/c1-31-25-39-35(33-27-41(49(3,4)5)45(53-15)42(28-33)50(6,7)8)21-19-23-37(39)47(31)55(17,18)48-32(2)26-40-36(22-20-24-38(40)48)34-29-43(51(9,10)11)46(54-16)44(30-34)52(12,13)14/h19-24,27-32,37-40,47-48H,25-26H2,1-18H3
• InChIKey: TXXBLYWQJXSLMM-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.26
LogP ≤ 5	14.49
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[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?

The IUPAC name of bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (CID 140679013) is bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.

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

The canonical SMILES for bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is COc1c(C(C)(C)C)cc(C2=CC=CC3C2CC(C)C3[Si](C)(C)C2C(C)CC3C(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)=CC=CC32)cc1C(C)(C)C.

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

The InChIKey is TXXBLYWQJXSLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76O2Si/c1-31-25-39-35(33-27-41(49(3,4)5)45(53-15)42(28-33)50(6,7)8)21-19-23-37(39)47(31)55(17,18)48-32(2)26-40-36(22-20-24-38(40)48)34-29-43(51(9,10)11)46(54-16)44(30-34)52(12,13)14/h19-24,27-32,37-40,47-48H,25-26H2,1-18H3.

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

bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane has a molecular weight of 761.26 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is sourced from PubChem (CID 140679013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).