ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane

C31H38B2O4Si — CID 122212489

About ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane

ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane (PubChem CID 122212489) has the molecular formula C31H38B2O4Si and a molecular weight of 524.35 g/mol. Its IUPAC name is ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane.

Molecular Properties

• Compound Name: ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
• PubChem CID: 122212489
• Molecular Formula: C31H38B2O4Si
• Molecular Weight: 524.35 g/mol
• Exact Mass: 524.27
• IUPAC Name: ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
• SMILES: C=C[Si](C)(C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C31H38B2O4Si/c1-11-38(10,22-20-24-12-16-26(17-13-24)32-34-28(2,3)29(4,5)35-32)23-21-25-14-18-27(19-15-25)33-36-30(6,7)31(8,9)37-33/h11-19H,1H2,2-10H3
• InChIKey: MJLAHECWRBHIBV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.35
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane?

The IUPAC name of ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane (CID 122212489) is ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane.

What is the SMILES notation for ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane?

The canonical SMILES for ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane is C=C[Si](C)(C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane?

The InChIKey is MJLAHECWRBHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38B2O4Si/c1-11-38(10,22-20-24-12-16-26(17-13-24)32-34-28(2,3)29(4,5)35-32)23-21-25-14-18-27(19-15-25)33-36-30(6,7)31(8,9)37-33/h11-19H,1H2,2-10H3.

What are the key properties of ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane?

ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane has a molecular weight of 524.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl-methyl-bis[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane is sourced from PubChem (CID 122212489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).