2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane

C19H16BBrCl2O2 — CID 132574692

IUPAC2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(Cl)cc2C#Cc2cc(Cl)ccc2Br)OC1
InChIInChI=1S/C19H16BBrCl2O2/c1-19(2)11-24-20(25-12-19)17-7-5-15(22)9-13(17)3-4-14-10-16(23)6-8-18(14)21/h5-10H,11-12H2,1-2H3
InChIKeyNXOUKFOLBOSKGA-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.92
Rot. Bonds1

About 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane

2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 132574692) has the molecular formula C19H16BBrCl2O2 and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID132574692
Molecular FormulaC19H16BBrCl2O2
Molecular Weight437.96 g/mol
Exact Mass435.98
IUPAC Name2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccc(Cl)cc2C#Cc2cc(Cl)ccc2Br)OC1
InChIInChI=1S/C19H16BBrCl2O2/c1-19(2)11-24-20(25-12-19)17-7-5-15(22)9-13(17)3-4-14-10-16(23)6-8-18(14)21/h5-10H,11-12H2,1-2H3
InChIKeyNXOUKFOLBOSKGA-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane (CID 132574692) is 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccc(Cl)cc2C#Cc2cc(Cl)ccc2Br)OC1.
What is the InChIKey of 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is NXOUKFOLBOSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BBrCl2O2/c1-19(2)11-24-20(25-12-19)17-7-5-15(22)9-13(17)3-4-14-10-16(23)6-8-18(14)21/h5-10H,11-12H2,1-2H3.
What are the key properties of 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 437.96 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bromo-5-chlorophenyl)ethynyl]-4-chlorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 132574692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).