2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane

C24H28B2Br2O4 — CID 102189371

IUPAC2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C(=C(/B2OCC(C)(C)CO2)c2ccccc2Br)c2ccccc2Br)OC1
InChIInChI=1S/C24H28B2Br2O4/c1-23(2)13-29-25(30-14-23)21(17-9-5-7-11-19(17)27)22(18-10-6-8-12-20(18)28)26-31-15-24(3,4)16-32-26/h5-12H,13-16H2,1-4H3/b22-21+
InChIKeyMGAOBIAAFLJAOT-QURGRASLSA-N
MW561.92 g/mol
LogP6.32
Rot. Bonds4

About 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane

2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 102189371) has the molecular formula C24H28B2Br2O4 and a molecular weight of 561.92 g/mol. Its IUPAC name is 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID102189371
Molecular FormulaC24H28B2Br2O4
Molecular Weight561.92 g/mol
Exact Mass560.05
IUPAC Name2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C(=C(/B2OCC(C)(C)CO2)c2ccccc2Br)c2ccccc2Br)OC1
InChIInChI=1S/C24H28B2Br2O4/c1-23(2)13-29-25(30-14-23)21(17-9-5-7-11-19(17)27)22(18-10-6-8-12-20(18)28)26-31-15-24(3,4)16-32-26/h5-12H,13-16H2,1-4H3/b22-21+
InChIKeyMGAOBIAAFLJAOT-QURGRASLSA-N
XLogP6.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.92
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane with MolForge

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Related Compounds

5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 161120912
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
(2-bromophenyl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130958890
1-bromo-2-(1,1-dibromoprop-1-en-2-yl)benzene
CID 87377327
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
CID 18320975
2-bromo-N-(5-fluoro-2-methylphenyl)benzamide
CID 2683675
2-bromo-N-[4-(3,3-dimethylmorpholin-4-yl)phenyl]benzamide
CID 110637633
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
2-bromo-N-cycloheptyl-N-methylbenzamide
CID 43409214
1-bromo-2-(1-bromoethenyl)benzene
CID 87294952
2-[(2-bromophenyl)sulfanylmethyl]-2-methyloxirane
CID 66336590
2-(2-bromophenyl)-6,6-dimethyl-1,4-oxazepane
CID 115362109

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane (CID 102189371) is 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(/C(=C(/B2OCC(C)(C)CO2)c2ccccc2Br)c2ccccc2Br)OC1.
What is the InChIKey of 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is MGAOBIAAFLJAOT-QURGRASLSA-N. The full InChI is InChI=1S/C24H28B2Br2O4/c1-23(2)13-29-25(30-14-23)21(17-9-5-7-11-19(17)27)22(18-10-6-8-12-20(18)28)26-31-15-24(3,4)16-32-26/h5-12H,13-16H2,1-4H3/b22-21+.
What are the key properties of 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 561.92 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 102189371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).