6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde

C32H24BBrN2O4 — CID 158941111

IUPAC6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cccc3ccccc23)n1.O=Cc1cccc(Br)n1.OB(O)c1cccc2ccccc12
InChIInChI=1S/C16H11NO.C10H9BO2.C6H4BrNO/c18-11-13-7-4-10-16(17-13)15-9-3-6-12-5-1-2-8-14(12)15;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-6-3-1-2-5(4-9)8-6/h1-11H;1-7,12-13H;1-4H
InChIKeyJKGJSZNUFRMGIJ-UHFFFAOYSA-N
MW591.27 g/mol
LogP5.89
Rot. Bonds4

About 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde

6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde (PubChem CID 158941111) has the molecular formula C32H24BBrN2O4 and a molecular weight of 591.27 g/mol. Its IUPAC name is 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde
PubChem CID158941111
Molecular FormulaC32H24BBrN2O4
Molecular Weight591.27 g/mol
Exact Mass590.10
IUPAC Name6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cccc3ccccc23)n1.O=Cc1cccc(Br)n1.OB(O)c1cccc2ccccc12
InChIInChI=1S/C16H11NO.C10H9BO2.C6H4BrNO/c18-11-13-7-4-10-16(17-13)15-9-3-6-12-5-1-2-8-14(12)15;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-6-3-1-2-5(4-9)8-6/h1-11H;1-7,12-13H;1-4H
InChIKeyJKGJSZNUFRMGIJ-UHFFFAOYSA-N
XLogP5.89
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde?
The IUPAC name of 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde (CID 158941111) is 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde.
What is the SMILES notation for 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde?
The canonical SMILES for 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde is O=Cc1cccc(-c2cccc3ccccc23)n1.O=Cc1cccc(Br)n1.OB(O)c1cccc2ccccc12.
What is the InChIKey of 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde?
The InChIKey is JKGJSZNUFRMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO.C10H9BO2.C6H4BrNO/c18-11-13-7-4-10-16(17-13)15-9-3-6-12-5-1-2-8-14(12)15;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-6-3-1-2-5(4-9)8-6/h1-11H;1-7,12-13H;1-4H.
What are the key properties of 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde?
6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde has a molecular weight of 591.27 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carbaldehyde;naphthalen-1-ylboronic acid;6-naphthalen-1-ylpyridine-2-carbaldehyde is sourced from PubChem (CID 158941111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).