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

C45H53BF4O3Si — CID 135079993

IUPAC[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-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)C1CCCCC1
InChIInChI=1S/C45H53BF4O3Si/c1-8-42(43(33-12-10-9-11-13-33)51-54(30(2)3,31(4)5)32(6)7)46-52-44(34-14-22-38(47)23-15-34,35-16-24-39(48)25-17-35)45(53-46,36-18-26-40(49)27-19-36)37-20-28-41(50)29-21-37/h8,14-33,42-43H,1,9-13H2,2-7H3/t42-,43+/m1/s1
InChIKeyYROSSKJBINWTDP-QAZBPYKKSA-N
MW756.81 g/mol
LogP12.66
Rot. Bonds13

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

[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 135079993) has the molecular formula C45H53BF4O3Si and a molecular weight of 756.81 g/mol. Its IUPAC name is [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
PubChem CID135079993
Molecular FormulaC45H53BF4O3Si
Molecular Weight756.81 g/mol
Exact Mass756.38
IUPAC Name[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-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)C1CCCCC1
InChIInChI=1S/C45H53BF4O3Si/c1-8-42(43(33-12-10-9-11-13-33)51-54(30(2)3,31(4)5)32(6)7)46-52-44(34-14-22-38(47)23-15-34,35-16-24-39(48)25-17-35)45(53-46,36-18-26-40(49)27-19-36)37-20-28-41(50)29-21-37/h8,14-33,42-43H,1,9-13H2,2-7H3/t42-,43+/m1/s1
InChIKeyYROSSKJBINWTDP-QAZBPYKKSA-N
XLogP12.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.81
LogP ≤ 512.66
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 [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (CID 135079993) is [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-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)C1CCCCC1.
What is the InChIKey of [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
The InChIKey is YROSSKJBINWTDP-QAZBPYKKSA-N. The full InChI is InChI=1S/C45H53BF4O3Si/c1-8-42(43(33-12-10-9-11-13-33)51-54(30(2)3,31(4)5)32(6)7)46-52-44(34-14-22-38(47)23-15-34,35-16-24-39(48)25-17-35)45(53-46,36-18-26-40(49)27-19-36)37-20-28-41(50)29-21-37/h8,14-33,42-43H,1,9-13H2,2-7H3/t42-,43+/m1/s1.
What are the key properties of [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?
[(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 756.81 g/mol, XLogP of 12.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-cyclohexyl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 135079993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).