tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane

C41H45BF4O3Si — CID 135078735

IUPACtri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1
InChIInChI=1S/C41H45BF4O3Si/c1-9-38(39(10-2)47-50(27(3)4,28(5)6)29(7)8)42-48-40(30-11-19-34(43)20-12-30,31-13-21-35(44)22-14-31)41(49-42,32-15-23-36(45)24-16-32)33-17-25-37(46)26-18-33/h9-29,38-39H,1-2H2,3-8H3/t38-,39+/m1/s1
InChIKeyCOASEYHSWYZERI-RGULYWFUSA-N
MW700.70 g/mol
LogP11.27
Rot. Bonds13

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

tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane (PubChem CID 135078735) has the molecular formula C41H45BF4O3Si and a molecular weight of 700.70 g/mol. Its IUPAC name is tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane.

Molecular Properties

Compound Nametri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane
PubChem CID135078735
Molecular FormulaC41H45BF4O3Si
Molecular Weight700.70 g/mol
Exact Mass700.32
IUPAC Nametri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1
InChIInChI=1S/C41H45BF4O3Si/c1-9-38(39(10-2)47-50(27(3)4,28(5)6)29(7)8)42-48-40(30-11-19-34(43)20-12-30,31-13-21-35(44)22-14-31)41(49-42,32-15-23-36(45)24-16-32)33-17-25-37(46)26-18-33/h9-29,38-39H,1-2H2,3-8H3/t38-,39+/m1/s1
InChIKeyCOASEYHSWYZERI-RGULYWFUSA-N
XLogP11.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane?
The IUPAC name of tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane (CID 135078735) is tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane.
What is the SMILES notation for tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane?
The canonical SMILES for tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane is C=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1.
What is the InChIKey of tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane?
The InChIKey is COASEYHSWYZERI-RGULYWFUSA-N. The full InChI is InChI=1S/C41H45BF4O3Si/c1-9-38(39(10-2)47-50(27(3)4,28(5)6)29(7)8)42-48-40(30-11-19-34(43)20-12-30,31-13-21-35(44)22-14-31)41(49-42,32-15-23-36(45)24-16-32)33-17-25-37(46)26-18-33/h9-29,38-39H,1-2H2,3-8H3/t38-,39+/m1/s1.
What are the key properties of tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane?
tri(propan-2-yl)-[(3R,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane has a molecular weight of 700.70 g/mol, XLogP of 11.27, 13 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,4R)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hexa-1,5-dien-3-yl]oxysilane is sourced from PubChem (CID 135078735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).