2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine

C27H28BrN — CID 131964922

IUPAC2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine
SMILESCC(C)(C)c1ccc2c(-c3cccc(Br)n3)c3cc(C(C)(C)C)ccc3cc2c1
InChIInChI=1S/C27H28BrN/c1-26(2,3)19-12-13-21-18(15-19)14-17-10-11-20(27(4,5)6)16-22(17)25(21)23-8-7-9-24(28)29-23/h7-16H,1-6H3
InChIKeyZLTFNLABHLBYLM-UHFFFAOYSA-N
MW446.43 g/mol
LogP8.41
Rot. Bonds1

About 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine

2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine (PubChem CID 131964922) has the molecular formula C27H28BrN and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine.

Molecular Properties

Compound Name2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine
PubChem CID131964922
Molecular FormulaC27H28BrN
Molecular Weight446.43 g/mol
Exact Mass445.14
IUPAC Name2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine
SMILESCC(C)(C)c1ccc2c(-c3cccc(Br)n3)c3cc(C(C)(C)C)ccc3cc2c1
InChIInChI=1S/C27H28BrN/c1-26(2,3)19-12-13-21-18(15-19)14-17-10-11-20(27(4,5)6)16-22(17)25(21)23-8-7-9-24(28)29-23/h7-16H,1-6H3
InChIKeyZLTFNLABHLBYLM-UHFFFAOYSA-N
XLogP8.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine?
The IUPAC name of 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine (CID 131964922) is 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine.
What is the SMILES notation for 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine?
The canonical SMILES for 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine is CC(C)(C)c1ccc2c(-c3cccc(Br)n3)c3cc(C(C)(C)C)ccc3cc2c1.
What is the InChIKey of 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine?
The InChIKey is ZLTFNLABHLBYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN/c1-26(2,3)19-12-13-21-18(15-19)14-17-10-11-20(27(4,5)6)16-22(17)25(21)23-8-7-9-24(28)29-23/h7-16H,1-6H3.
What are the key properties of 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine?
2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine has a molecular weight of 446.43 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine is sourced from PubChem (CID 131964922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).