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

C43H51BF4O3Si — CID 135079827

IUPAC[(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane
SMILESC=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC
InChIInChI=1S/C43H51BF4O3Si/c1-10-31(9)41(49-52(28(3)4,29(5)6)30(7)8)40(11-2)44-50-42(32-12-20-36(45)21-13-32,33-14-22-37(46)23-15-33)43(51-44,34-16-24-38(47)25-17-34)35-18-26-39(48)27-19-35/h11-31,40-41H,2,10H2,1,3-9H3/t31?,40-,41+/m1/s1
InChIKeyWQZIFXQNQXEXCE-XAZUOHAESA-N
MW730.77 g/mol
LogP12.13
Rot. Bonds14

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

[(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 135079827) has the molecular formula C43H51BF4O3Si and a molecular weight of 730.77 g/mol. Its IUPAC name is [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane
PubChem CID135079827
Molecular FormulaC43H51BF4O3Si
Molecular Weight730.77 g/mol
Exact Mass730.36
IUPAC Name[(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane
SMILESC=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC
InChIInChI=1S/C43H51BF4O3Si/c1-10-31(9)41(49-52(28(3)4,29(5)6)30(7)8)40(11-2)44-50-42(32-12-20-36(45)21-13-32,33-14-22-37(46)23-15-33)43(51-44,34-16-24-38(47)25-17-34)35-18-26-39(48)27-19-35/h11-31,40-41H,2,10H2,1,3-9H3/t31?,40-,41+/m1/s1
InChIKeyWQZIFXQNQXEXCE-XAZUOHAESA-N
XLogP12.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.77
LogP ≤ 512.13
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 [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane (CID 135079827) is [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane is C=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC.
What is the InChIKey of [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is WQZIFXQNQXEXCE-XAZUOHAESA-N. The full InChI is InChI=1S/C43H51BF4O3Si/c1-10-31(9)41(49-52(28(3)4,29(5)6)30(7)8)40(11-2)44-50-42(32-12-20-36(45)21-13-32,33-14-22-37(46)23-15-33)43(51-44,34-16-24-38(47)25-17-34)35-18-26-39(48)27-19-35/h11-31,40-41H,2,10H2,1,3-9H3/t31?,40-,41+/m1/s1.
What are the key properties of [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane?
[(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 730.77 g/mol, XLogP of 12.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-methyl-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]hept-1-en-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 135079827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).