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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Related Compounds

1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine
CID 59440800
(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal
CID 130431757
1-[3,5-bis(2,5-dimethylpyrrol-1-yl)phenyl]-2,5-dimethylpyrrole
CID 23399439
6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole
CID 126677790
5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
CID 13248996
2-bromo-4-(2,5-dimethylpyrrol-1-yl)pyridine
CID 53416638
[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
CID 130431764
2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine
CID 130431796
4-(2,5-dimethylpyrrol-1-yl)-2-[4-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]pyridine
CID 102417031
N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine
CID 130431684
4-(4-bromophenyl)-2-(2,5-dimethylpyrrol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 167792327

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).