[(E,1R,2R)-1-cyclohexyl-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

C51H64B2F4O5Si — CID 134999333

IUPAC[(E,1R,2R)-1-cyclohexyl-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](C1CCCCC1)[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/C51H64B2F4O5Si/c1-34(2)63(35(3)4,36(5)6)58-47(37-14-12-11-13-15-37)46(32-33-52-59-48(7,8)49(9,10)60-52)53-61-50(38-16-24-42(54)25-17-38,39-18-26-43(55)27-19-39)51(62-53,40-20-28-44(56)29-21-40)41-22-30-45(57)31-23-41/h16-37,46-47H,11-15H2,1-10H3/b33-32+/t46-,47+/m1/s1
InChIKeyHNPDXNHXGKQRCJ-SZYXNWARSA-N
MW882.77 g/mol
LogP13.66
Rot. Bonds14

About [(E,1R,2R)-1-cyclohexyl-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-cyclohexyl-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 134999333) has the molecular formula C51H64B2F4O5Si and a molecular weight of 882.77 g/mol. Its IUPAC name is [(E,1R,2R)-1-cyclohexyl-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-cyclohexyl-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 CID134999333
Molecular FormulaC51H64B2F4O5Si
Molecular Weight882.77 g/mol
Exact Mass882.46
IUPAC Name[(E,1R,2R)-1-cyclohexyl-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](C1CCCCC1)[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/C51H64B2F4O5Si/c1-34(2)63(35(3)4,36(5)6)58-47(37-14-12-11-13-15-37)46(32-33-52-59-48(7,8)49(9,10)60-52)53-61-50(38-16-24-42(54)25-17-38,39-18-26-43(55)27-19-39)51(62-53,40-20-28-44(56)29-21-40)41-22-30-45(57)31-23-41/h16-37,46-47H,11-15H2,1-10H3/b33-32+/t46-,47+/m1/s1
InChIKeyHNPDXNHXGKQRCJ-SZYXNWARSA-N
XLogP13.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.77
LogP ≤ 513.66
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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 134999333) is [(E,1R,2R)-1-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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](C1CCCCC1)[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-cyclohexyl-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 HNPDXNHXGKQRCJ-SZYXNWARSA-N. The full InChI is InChI=1S/C51H64B2F4O5Si/c1-34(2)63(35(3)4,36(5)6)58-47(37-14-12-11-13-15-37)46(32-33-52-59-48(7,8)49(9,10)60-52)53-61-50(38-16-24-42(54)25-17-38,39-18-26-43(55)27-19-39)51(62-53,40-20-28-44(56)29-21-40)41-22-30-45(57)31-23-41/h16-37,46-47H,11-15H2,1-10H3/b33-32+/t46-,47+/m1/s1.
What are the key properties of [(E,1R,2R)-1-cyclohexyl-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-cyclohexyl-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 882.77 g/mol, XLogP of 13.66, 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-cyclohexyl-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 134999333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).