CID 159427339

C22H21BBrN4O2 — CID 159427339

IUPAC—
SMILESCBr.Cc1ccnc(-c2ccccn2)c1.O[B]Oc1ccnc(-c2ccccn2)c1
InChIInChI=1S/C11H10N2.C10H8BN2O2.CH3Br/c1-9-5-7-13-11(8-9)10-4-2-3-6-12-10;14-11-15-8-4-6-13-10(7-8)9-3-1-2-5-12-9;1-2/h2-8H,1H3;1-7,14H;1H3
InChIKeyDHXHDLGKTJACTI-UHFFFAOYSA-N
MW464.15 g/mol
LogP4.51
Rot. Bonds4

About CID 159427339

CID 159427339 (PubChem CID 159427339) has the molecular formula C22H21BBrN4O2 and a molecular weight of 464.15 g/mol.

Molecular Properties

Compound NameCID 159427339
PubChem CID159427339
Molecular FormulaC22H21BBrN4O2
Molecular Weight464.15 g/mol
Exact Mass463.09
IUPAC Name—
SMILESCBr.Cc1ccnc(-c2ccccn2)c1.O[B]Oc1ccnc(-c2ccccn2)c1
InChIInChI=1S/C11H10N2.C10H8BN2O2.CH3Br/c1-9-5-7-13-11(8-9)10-4-2-3-6-12-10;14-11-15-8-4-6-13-10(7-8)9-3-1-2-5-12-9;1-2/h2-8H,1H3;1-7,14H;1H3
InChIKeyDHXHDLGKTJACTI-UHFFFAOYSA-N
XLogP4.51
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-methyl-2-pyridin-2-ylpyridine
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2-(4-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 66821845
2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
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tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
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copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59005134
(E)-N-[(2-pyridin-2-yl-4-pyridinyl)oxy]ethanimine
CID 127261349
bis(2-pyridin-2-ylpyridine);ruthenium
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tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635

Frequently Asked Questions

What is the IUPAC name of CID 159427339?
The IUPAC name of CID 159427339 (CID 159427339) is not available.
What is the SMILES notation for CID 159427339?
The canonical SMILES for CID 159427339 is CBr.Cc1ccnc(-c2ccccn2)c1.O[B]Oc1ccnc(-c2ccccn2)c1.
What is the InChIKey of CID 159427339?
The InChIKey is DHXHDLGKTJACTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2.C10H8BN2O2.CH3Br/c1-9-5-7-13-11(8-9)10-4-2-3-6-12-10;14-11-15-8-4-6-13-10(7-8)9-3-1-2-5-12-9;1-2/h2-8H,1H3;1-7,14H;1H3.
What are the key properties of CID 159427339?
CID 159427339 has a molecular weight of 464.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159427339 is sourced from PubChem (CID 159427339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).