2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine

C21H12Br4N4 — CID 59342907

IUPAC2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine
SMILESBrc1cccc(C(c2cccc(Br)n2)(c2cccc(Br)n2)c2cccc(Br)n2)n1
InChIInChI=1S/C21H12Br4N4/c22-17-9-1-5-13(26-17)21(14-6-2-10-18(23)27-14,15-7-3-11-19(24)28-15)16-8-4-12-20(25)29-16/h1-12H
InChIKeyVVLQLFMTEPOERB-UHFFFAOYSA-N
MW639.97 g/mol
LogP6.70
Rot. Bonds4

About 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine

2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine (PubChem CID 59342907) has the molecular formula C21H12Br4N4 and a molecular weight of 639.97 g/mol. Its IUPAC name is 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine
PubChem CID59342907
Molecular FormulaC21H12Br4N4
Molecular Weight639.97 g/mol
Exact Mass635.78
IUPAC Name2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine
SMILESBrc1cccc(C(c2cccc(Br)n2)(c2cccc(Br)n2)c2cccc(Br)n2)n1
InChIInChI=1S/C21H12Br4N4/c22-17-9-1-5-13(26-17)21(14-6-2-10-18(23)27-14,15-7-3-11-19(24)28-15)16-8-4-12-20(25)29-16/h1-12H
InChIKeyVVLQLFMTEPOERB-UHFFFAOYSA-N
XLogP6.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.97
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine?
The IUPAC name of 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine (CID 59342907) is 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine.
What is the SMILES notation for 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine?
The canonical SMILES for 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine is Brc1cccc(C(c2cccc(Br)n2)(c2cccc(Br)n2)c2cccc(Br)n2)n1.
What is the InChIKey of 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine?
The InChIKey is VVLQLFMTEPOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br4N4/c22-17-9-1-5-13(26-17)21(14-6-2-10-18(23)27-14,15-7-3-11-19(24)28-15)16-8-4-12-20(25)29-16/h1-12H.
What are the key properties of 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine?
2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine has a molecular weight of 639.97 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[tris(6-bromo-2-pyridinyl)methyl]pyridine is sourced from PubChem (CID 59342907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).