bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile

C62H38BCl9N10O4 — CID 158984897

IUPACbis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile
SMILESCOc1cc(-c2cccc(Cl)c2)cnc1C#N.COc1cc(-c2cccc(Cl)c2)cnc1C#N.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(Cl)cc1Cl.OB(O)c1cccc(Cl)c1
InChIInChI=1S/2C13H9ClN2O.2C12H6Cl2N2.C6H6BClO2.C6H2Cl2N2/c2*1-17-13-6-10(8-16-12(13)7-15)9-3-2-4-11(14)5-9;2*13-10-3-1-2-8(4-10)9-5-11(14)12(6-15)16-7-9;8-6-3-1-2-5(4-6)7(9)10;7-4-1-5(8)6(2-9)10-3-4/h2*2-6,8H,1H3;2*1-5,7H;1-4,9-10H;1,3H
InChIKeyJPLJXRNIKAWKRR-UHFFFAOYSA-N
MW1316.94 g/mol
LogP16.70
Rot. Bonds7

About bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile

bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile (PubChem CID 158984897) has the molecular formula C62H38BCl9N10O4 and a molecular weight of 1316.94 g/mol. Its IUPAC name is bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile.

Molecular Properties

Compound Namebis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile
PubChem CID158984897
Molecular FormulaC62H38BCl9N10O4
Molecular Weight1316.94 g/mol
Exact Mass1312.04
IUPAC Namebis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile
SMILESCOc1cc(-c2cccc(Cl)c2)cnc1C#N.COc1cc(-c2cccc(Cl)c2)cnc1C#N.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(Cl)cc1Cl.OB(O)c1cccc(Cl)c1
InChIInChI=1S/2C13H9ClN2O.2C12H6Cl2N2.C6H6BClO2.C6H2Cl2N2/c2*1-17-13-6-10(8-16-12(13)7-15)9-3-2-4-11(14)5-9;2*13-10-3-1-2-8(4-10)9-5-11(14)12(6-15)16-7-9;8-6-3-1-2-5(4-6)7(9)10;7-4-1-5(8)6(2-9)10-3-4/h2*2-6,8H,1H3;2*1-5,7H;1-4,9-10H;1,3H
InChIKeyJPLJXRNIKAWKRR-UHFFFAOYSA-N
XLogP16.70
TPSA242.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.94
LogP ≤ 516.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile?
The IUPAC name of bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile (CID 158984897) is bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile.
What is the SMILES notation for bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile?
The canonical SMILES for bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile is COc1cc(-c2cccc(Cl)c2)cnc1C#N.COc1cc(-c2cccc(Cl)c2)cnc1C#N.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(-c2cccc(Cl)c2)cc1Cl.N#Cc1ncc(Cl)cc1Cl.OB(O)c1cccc(Cl)c1.
What is the InChIKey of bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile?
The InChIKey is JPLJXRNIKAWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9ClN2O.2C12H6Cl2N2.C6H6BClO2.C6H2Cl2N2/c2*1-17-13-6-10(8-16-12(13)7-15)9-3-2-4-11(14)5-9;2*13-10-3-1-2-8(4-10)9-5-11(14)12(6-15)16-7-9;8-6-3-1-2-5(4-6)7(9)10;7-4-1-5(8)6(2-9)10-3-4/h2*2-6,8H,1H3;2*1-5,7H;1-4,9-10H;1,3H.
What are the key properties of bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile?
bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile has a molecular weight of 1316.94 g/mol, XLogP of 16.70, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-5-(3-chlorophenyl)pyridine-2-carbonitrile);(3-chlorophenyl)boronic acid;bis(5-(3-chlorophenyl)-3-methoxypyridine-2-carbonitrile);3,5-dichloropyridine-2-carbonitrile is sourced from PubChem (CID 158984897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).