4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane

C12H13BCl4O2 — CID 79661640

IUPAC4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(Cl)c(Cl)cc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C12H13BCl4O2/c1-11(2)12(3,4)19-13(18-11)8-9(16)6(14)5-7(15)10(8)17/h5H,1-4H3
InChIKeyJJKORUUIVPCGAJ-UHFFFAOYSA-N
MW341.86 g/mol
LogP4.60
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane (PubChem CID 79661640) has the molecular formula C12H13BCl4O2 and a molecular weight of 341.86 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
PubChem CID79661640
Molecular FormulaC12H13BCl4O2
Molecular Weight341.86 g/mol
Exact Mass339.98
IUPAC Name4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(Cl)c(Cl)cc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C12H13BCl4O2/c1-11(2)12(3,4)19-13(18-11)8-9(16)6(14)5-7(15)10(8)17/h5H,1-4H3
InChIKeyJJKORUUIVPCGAJ-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[1,3-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azulen-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101492052
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140776313
2-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895810
2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59189593
2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69189528
2-[2-(3,4-dichloro-5-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66570718

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane (CID 79661640) is 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2c(Cl)c(Cl)cc(Cl)c2Cl)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane?
The InChIKey is JJKORUUIVPCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BCl4O2/c1-11(2)12(3,4)19-13(18-11)8-9(16)6(14)5-7(15)10(8)17/h5H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane has a molecular weight of 341.86 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 79661640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).