2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane

C46H60BBrN2O2S2 — CID 157084165

IUPAC2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane
SMILESBrc1ccccn1.CC.CC.CC.CC.CC.CC.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(-c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;6-5-3-1-2-4-7-5;6*1-2/h1-11H;1-7,14-15H;1-4H;6*1-2H3
InChIKeyADWYPSYWCMLNLS-UHFFFAOYSA-N
MW827.85 g/mol
LogP14.85
Rot. Bonds2

About 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane

2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane (PubChem CID 157084165) has the molecular formula C46H60BBrN2O2S2 and a molecular weight of 827.85 g/mol. Its IUPAC name is 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane.

Molecular Properties

Compound Name2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane
PubChem CID157084165
Molecular FormulaC46H60BBrN2O2S2
Molecular Weight827.85 g/mol
Exact Mass826.34
IUPAC Name2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane
SMILESBrc1ccccn1.CC.CC.CC.CC.CC.CC.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(-c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;6-5-3-1-2-4-7-5;6*1-2/h1-11H;1-7,14-15H;1-4H;6*1-2H3
InChIKeyADWYPSYWCMLNLS-UHFFFAOYSA-N
XLogP14.85
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.85
LogP ≤ 514.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane?
The IUPAC name of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane (CID 157084165) is 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane.
What is the SMILES notation for 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane?
The canonical SMILES for 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane is Brc1ccccn1.CC.CC.CC.CC.CC.CC.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(-c2ccc3c(c2)sc2ccccc23)nc1.
What is the InChIKey of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane?
The InChIKey is ADWYPSYWCMLNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8;6-5-3-1-2-4-7-5;6*1-2/h1-11H;1-7,14-15H;1-4H;6*1-2H3.
What are the key properties of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane?
2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane has a molecular weight of 827.85 g/mol, XLogP of 14.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane is sourced from PubChem (CID 157084165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).