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

C47H64BBrN2O2S2 — CID 157354720

IUPAC2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane
SMILESBrc1ccccn1.C.CC.CC.CC.CC.CC.CC.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(-c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6.CH4/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;1H4
InChIKeyBHYHAGGBJJASPZ-UHFFFAOYSA-N
MW843.89 g/mol
LogP15.49
Rot. Bonds2

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

2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane (PubChem CID 157354720) has the molecular formula C47H64BBrN2O2S2 and a molecular weight of 843.89 g/mol. Its IUPAC name is 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane.

Molecular Properties

Compound Name2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane
PubChem CID157354720
Molecular FormulaC47H64BBrN2O2S2
Molecular Weight843.89 g/mol
Exact Mass842.37
IUPAC Name2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane
SMILESBrc1ccccn1.C.CC.CC.CC.CC.CC.CC.OB(O)c1ccc2c(c1)sc1ccccc12.c1ccc(-c2ccc3c(c2)sc2ccccc23)nc1
InChIInChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6.CH4/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;1H4
InChIKeyBHYHAGGBJJASPZ-UHFFFAOYSA-N
XLogP15.49
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.89
LogP ≤ 515.49
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;methane?
The IUPAC name of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane (CID 157354720) is 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane.
What is the SMILES notation for 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane?
The canonical SMILES for 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane is Brc1ccccn1.C.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;methane?
The InChIKey is BHYHAGGBJJASPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS.C12H9BO2S.C5H4BrN.6C2H6.CH4/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;1H4.
What are the key properties of 2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane?
2-bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane has a molecular weight of 843.89 g/mol, XLogP of 15.49, 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;methane is sourced from PubChem (CID 157354720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).