2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane

C24H34BBrO8 — CID 159386589

IUPAC2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
SMILESCOc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1.COc1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C15H23BO5.C9H11BrO3/c1-14(2)15(3,4)21-16(20-14)13-11(18-6)8-10(17-5)9-12(13)19-7;1-11-6-4-7(12-2)9(10)8(5-6)13-3/h8-9H,1-7H3;4-5H,1-3H3
InChIKeyLLOOFBOHYNUSIC-UHFFFAOYSA-N
MW541.24 g/mol
LogP4.49
Rot. Bonds7

About 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane

2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 159386589) has the molecular formula C24H34BBrO8 and a molecular weight of 541.24 g/mol. Its IUPAC name is 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
PubChem CID159386589
Molecular FormulaC24H34BBrO8
Molecular Weight541.24 g/mol
Exact Mass540.15
IUPAC Name2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
SMILESCOc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1.COc1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C15H23BO5.C9H11BrO3/c1-14(2)15(3,4)21-16(20-14)13-11(18-6)8-10(17-5)9-12(13)19-7;1-11-6-4-7(12-2)9(10)8(5-6)13-3/h8-9H,1-7H3;4-5H,1-3H3
InChIKeyLLOOFBOHYNUSIC-UHFFFAOYSA-N
XLogP4.49
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.24
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987118
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 171191327
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane (CID 159386589) is 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane is COc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1.COc1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is LLOOFBOHYNUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO5.C9H11BrO3/c1-14(2)15(3,4)21-16(20-14)13-11(18-6)8-10(17-5)9-12(13)19-7;1-11-6-4-7(12-2)9(10)8(5-6)13-3/h8-9H,1-7H3;4-5H,1-3H3.
What are the key properties of 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane?
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 541.24 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159386589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).