2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine

C34H32BBrN6O6 — CID 159408228

IUPAC2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
SMILESC.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;1H4
InChIKeyLOFZMVXENWHEFU-UHFFFAOYSA-N
MW711.38 g/mol
LogP6.74
Rot. Bonds5

About 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine

2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine (PubChem CID 159408228) has the molecular formula C34H32BBrN6O6 and a molecular weight of 711.38 g/mol. Its IUPAC name is 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine.

Molecular Properties

Compound Name2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
PubChem CID159408228
Molecular FormulaC34H32BBrN6O6
Molecular Weight711.38 g/mol
Exact Mass710.17
IUPAC Name2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
SMILESC.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;1H4
InChIKeyLOFZMVXENWHEFU-UHFFFAOYSA-N
XLogP6.74
TPSA191.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.38
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The IUPAC name of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine (CID 159408228) is 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine.
What is the SMILES notation for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The canonical SMILES for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine is C.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1.
What is the InChIKey of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The InChIKey is LOFZMVXENWHEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;1H4.
What are the key properties of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine has a molecular weight of 711.38 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine is sourced from PubChem (CID 159408228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).