methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane

C31H39BO2Si — CID 101486287

About methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane

methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane (PubChem CID 101486287) has the molecular formula C31H39BO2Si and a molecular weight of 482.55 g/mol. Its IUPAC name is methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane.

Molecular Properties

• Compound Name: methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane
• PubChem CID: 101486287
• Molecular Formula: C31H39BO2Si
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.28
• IUPAC Name: methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane
• SMILES: C=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCc1ccccc1)C[Si](C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H39BO2Si/c1-25(32-33-30(2,3)31(4,5)34-32)27(23-22-26-16-10-7-11-17-26)24-35(6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,27H,1,22-24H2,2-6H3/t27-/m1/s1
• InChIKey: RDSFRHLOCSUUSP-HHHXNRCGSA-N
• XLogP: 6.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	6.32
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 methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane?

The IUPAC name of methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane (CID 101486287) is methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane.

What is the SMILES notation for methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane?

The canonical SMILES for methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane is C=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCc1ccccc1)C[Si](C)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane?

The InChIKey is RDSFRHLOCSUUSP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39BO2Si/c1-25(32-33-30(2,3)31(4,5)34-32)27(23-22-26-16-10-7-11-17-26)24-35(6,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,27H,1,22-24H2,2-6H3/t27-/m1/s1.

What are the key properties of methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane?

methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane has a molecular weight of 482.55 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane is sourced from PubChem (CID 101486287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).