[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane

C55H60B2F4O5Si — CID 134999710

IUPAC[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H](c1ccc2ccccc2c1)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C55H60B2F4O5Si/c1-36(2)67(37(3)4,38(5)6)62-51(41-16-15-39-13-11-12-14-40(39)35-41)50(33-34-56-63-52(7,8)53(9,10)64-56)57-65-54(42-17-25-46(58)26-18-42,43-19-27-47(59)28-20-43)55(66-57,44-21-29-48(60)30-22-44)45-23-31-49(61)32-24-45/h11-38,50-51H,1-10H3/b34-33+/t50-,51+/m1/s1
InChIKeyJHBLXKRRJIEOBN-KSTFCPEQSA-N
MW926.78 g/mol
LogP14.61
Rot. Bonds14

About [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane

[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 134999710) has the molecular formula C55H60B2F4O5Si and a molecular weight of 926.78 g/mol. Its IUPAC name is [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane
PubChem CID134999710
Molecular FormulaC55H60B2F4O5Si
Molecular Weight926.78 g/mol
Exact Mass926.43
IUPAC Name[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H](c1ccc2ccccc2c1)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C55H60B2F4O5Si/c1-36(2)67(37(3)4,38(5)6)62-51(41-16-15-39-13-11-12-14-40(39)35-41)50(33-34-56-63-52(7,8)53(9,10)64-56)57-65-54(42-17-25-46(58)26-18-42,43-19-27-47(59)28-20-43)55(66-57,44-21-29-48(60)30-22-44)45-23-31-49(61)32-24-45/h11-38,50-51H,1-10H3/b34-33+/t50-,51+/m1/s1
InChIKeyJHBLXKRRJIEOBN-KSTFCPEQSA-N
XLogP14.61
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.78
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane (CID 134999710) is [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H](c1ccc2ccccc2c1)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)(C(C)C)C(C)C.
What is the InChIKey of [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane?
The InChIKey is JHBLXKRRJIEOBN-KSTFCPEQSA-N. The full InChI is InChI=1S/C55H60B2F4O5Si/c1-36(2)67(37(3)4,38(5)6)62-51(41-16-15-39-13-11-12-14-40(39)35-41)50(33-34-56-63-52(7,8)53(9,10)64-56)57-65-54(42-17-25-46(58)26-18-42,43-19-27-47(59)28-20-43)55(66-57,44-21-29-48(60)30-22-44)45-23-31-49(61)32-24-45/h11-38,50-51H,1-10H3/b34-33+/t50-,51+/m1/s1.
What are the key properties of [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane?
[(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 926.78 g/mol, XLogP of 14.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 134999710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).