tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane

C42H49BF4O3Si — CID 135079992

About tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane

tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane (PubChem CID 135079992) has the molecular formula C42H49BF4O3Si and a molecular weight of 716.74 g/mol. Its IUPAC name is tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane.

Molecular Properties

• Compound Name: tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane
• PubChem CID: 135079992
• Molecular Formula: C42H49BF4O3Si
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.35
• IUPAC Name: tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane
• SMILES: C=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@H](CCC)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C42H49BF4O3Si/c1-9-11-40(48-51(28(3)4,29(5)6)30(7)8)39(10-2)43-49-41(31-12-20-35(44)21-13-31,32-14-22-36(45)23-15-32)42(50-43,33-16-24-37(46)25-17-33)34-18-26-38(47)27-19-34/h10,12-30,39-40H,2,9,11H2,1,3-8H3/t39-,40+/m1/s1
• InChIKey: GWNBHBVTYDZKAF-PVXQIPPMSA-N
• XLogP: 11.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane?

The IUPAC name of tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane (CID 135079992) is tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane.

What is the SMILES notation for tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane?

The canonical SMILES for tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane is C=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@H](CCC)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane?

The InChIKey is GWNBHBVTYDZKAF-PVXQIPPMSA-N. The full InChI is InChI=1S/C42H49BF4O3Si/c1-9-11-40(48-51(28(3)4,29(5)6)30(7)8)39(10-2)43-49-41(31-12-20-35(44)21-13-31,32-14-22-36(45)23-15-32)42(50-43,33-16-24-37(46)25-17-33)34-18-26-38(47)27-19-34/h10,12-30,39-40H,2,9,11H2,1,3-8H3/t39-,40+/m1/s1.

What are the key properties of tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane?

tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane has a molecular weight of 716.74 g/mol, XLogP of 11.88, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tri(propan-2-yl)-[(3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxysilane is sourced from PubChem (CID 135079992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).