1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid

C40H36BBrF2O6 — CID 158481703

IUPAC1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid
SMILESCOc1cccc(OC)c1-c1cccc(Br)c1F.[2H]c1c([2H])c([2H])c(-c2cccc(-c3c(OC)cccc3OC)c2F)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(B(O)O)c([2H])c1[2H]
InChIInChI=1S/C20H17FO2.C14H12BrFO2.C6H7BO2/c1-22-17-12-7-13-18(23-2)19(17)16-11-6-10-15(20(16)21)14-8-4-3-5-9-14;1-17-11-7-4-8-12(18-2)13(11)9-5-3-6-10(15)14(9)16;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-8H,1-2H3;1-5,8-9H/i3D,4D,5D,8D,9D;;1D,2D,3D,4D,5D
InChIKeyHHPCIZXSZPXFSA-DWPVVJBWSA-N
MW751.50 g/mol
LogP8.82
Rot. Bonds8

About 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid

1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid (PubChem CID 158481703) has the molecular formula C40H36BBrF2O6 and a molecular weight of 751.50 g/mol. Its IUPAC name is 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid
PubChem CID158481703
Molecular FormulaC40H36BBrF2O6
Molecular Weight751.50 g/mol
Exact Mass750.24
IUPAC Name1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid
SMILESCOc1cccc(OC)c1-c1cccc(Br)c1F.[2H]c1c([2H])c([2H])c(-c2cccc(-c3c(OC)cccc3OC)c2F)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(B(O)O)c([2H])c1[2H]
InChIInChI=1S/C20H17FO2.C14H12BrFO2.C6H7BO2/c1-22-17-12-7-13-18(23-2)19(17)16-11-6-10-15(20(16)21)14-8-4-3-5-9-14;1-17-11-7-4-8-12(18-2)13(11)9-5-3-6-10(15)14(9)16;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-8H,1-2H3;1-5,8-9H/i3D,4D,5D,8D,9D;;1D,2D,3D,4D,5D
InChIKeyHHPCIZXSZPXFSA-DWPVVJBWSA-N
XLogP8.82
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.50
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid?
The IUPAC name of 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid (CID 158481703) is 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid.
What is the SMILES notation for 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid?
The canonical SMILES for 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid is COc1cccc(OC)c1-c1cccc(Br)c1F.[2H]c1c([2H])c([2H])c(-c2cccc(-c3c(OC)cccc3OC)c2F)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(B(O)O)c([2H])c1[2H].
What is the InChIKey of 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid?
The InChIKey is HHPCIZXSZPXFSA-DWPVVJBWSA-N. The full InChI is InChI=1S/C20H17FO2.C14H12BrFO2.C6H7BO2/c1-22-17-12-7-13-18(23-2)19(17)16-11-6-10-15(20(16)21)14-8-4-3-5-9-14;1-17-11-7-4-8-12(18-2)13(11)9-5-3-6-10(15)14(9)16;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-8H,1-2H3;1-5,8-9H/i3D,4D,5D,8D,9D;;1D,2D,3D,4D,5D.
What are the key properties of 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid?
1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid has a molecular weight of 751.50 g/mol, XLogP of 8.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,6-dimethoxyphenyl)-2-fluorobenzene;1,2,3,4,5-pentadeuterio-6-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]benzene;(2,3,4,5,6-pentadeuteriophenyl)boronic acid is sourced from PubChem (CID 158481703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).