4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine

C17H18BrN3 — CID 126649945

IUPAC4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine
SMILESCc1ccc(C)n1-c1cc(Br)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C17H18BrN3/c1-11-5-6-12(2)20(11)16-9-15(18)10-17(19-16)21-13(3)7-8-14(21)4/h5-10H,1-4H3
InChIKeyLUTLVPMGJASNFQ-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.66
Rot. Bonds2

About 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine

4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine (PubChem CID 126649945) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine.

Molecular Properties

Compound Name4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine
PubChem CID126649945
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine
SMILESCc1ccc(C)n1-c1cc(Br)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C17H18BrN3/c1-11-5-6-12(2)20(11)16-9-15(18)10-17(19-16)21-13(3)7-8-14(21)4/h5-10H,1-4H3
InChIKeyLUTLVPMGJASNFQ-UHFFFAOYSA-N
XLogP4.66
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine?
The IUPAC name of 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine (CID 126649945) is 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine.
What is the SMILES notation for 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine?
The canonical SMILES for 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine is Cc1ccc(C)n1-c1cc(Br)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine?
The InChIKey is LUTLVPMGJASNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-11-5-6-12(2)20(11)16-9-15(18)10-17(19-16)21-13(3)7-8-14(21)4/h5-10H,1-4H3.
What are the key properties of 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine?
4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine has a molecular weight of 344.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine is sourced from PubChem (CID 126649945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).