1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid

C32H21BBr3F2O2+ — CID 158117982

IUPAC1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid
SMILESFc1cc(Br)cc(-c2cccc3ccccc23)c1.Fc1cc(Br)cc(Br)c1.OB(O)C1=[C+]C=Cc2ccccc21
InChIInChI=1S/C16H10BrF.C10H8BO2.C6H3Br2F/c17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-5(8)3-6(9)2-4/h1-10H;1-6,12-13H;1-3H/q;+1;
InChIKeyFRGHJRGFWWUKOL-UHFFFAOYSA-N
MW726.04 g/mol
LogP9.67
Rot. Bonds2

About 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid

1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid (PubChem CID 158117982) has the molecular formula C32H21BBr3F2O2+ and a molecular weight of 726.04 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid
PubChem CID158117982
Molecular FormulaC32H21BBr3F2O2+
Molecular Weight726.04 g/mol
Exact Mass722.91
IUPAC Name1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid
SMILESFc1cc(Br)cc(-c2cccc3ccccc23)c1.Fc1cc(Br)cc(Br)c1.OB(O)C1=[C+]C=Cc2ccccc21
InChIInChI=1S/C16H10BrF.C10H8BO2.C6H3Br2F/c17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-5(8)3-6(9)2-4/h1-10H;1-6,12-13H;1-3H/q;+1;
InChIKeyFRGHJRGFWWUKOL-UHFFFAOYSA-N
XLogP9.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.04
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-5-naphthalen-1-ylphenyl)boronic acid
CID 138113017
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635
1-(3-bromo-5-methylphenyl)naphthalene
CID 155180457
2-naphthalen-1-ylanthracene
CID 2748705
(4-phenanthren-1-yl-2,6-diphenylphenyl)boronic acid
CID 177108224
3-bromo-9-(3,5-dinaphthalen-1-ylphenyl)carbazole
CID 118087817
2-(4-bromophenyl)-4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 142724155
2-fluoro-4-naphthalen-1-ylaniline
CID 54912687
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
CID 175282704
CID 175282704
2-(3-bromo-5-fluorophenyl)-5-fluorophenol
CID 118325426
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid (CID 158117982) is 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid is Fc1cc(Br)cc(-c2cccc3ccccc23)c1.Fc1cc(Br)cc(Br)c1.OB(O)C1=[C+]C=Cc2ccccc21.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The InChIKey is FRGHJRGFWWUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF.C10H8BO2.C6H3Br2F/c17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-5(8)3-6(9)2-4/h1-10H;1-6,12-13H;1-3H/q;+1;.
What are the key properties of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid has a molecular weight of 726.04 g/mol, XLogP of 9.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid is sourced from PubChem (CID 158117982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).