2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine

C20H23N3 — CID 174694257

IUPAC2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine
SMILESCCCCCCc1nccc(-c2ccncc2)c1-n1cccc1
InChIInChI=1S/C20H23N3/c1-2-3-4-5-8-19-20(23-15-6-7-16-23)18(11-14-22-19)17-9-12-21-13-10-17/h6-7,9-16H,2-5,8H2,1H3
InChIKeyBGWFNAFZJQKABP-UHFFFAOYSA-N
MW305.43 g/mol
LogP5.06
Rot. Bonds7

About 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine

2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine (PubChem CID 174694257) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine.

Molecular Properties

Compound Name2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine
PubChem CID174694257
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine
SMILESCCCCCCc1nccc(-c2ccncc2)c1-n1cccc1
InChIInChI=1S/C20H23N3/c1-2-3-4-5-8-19-20(23-15-6-7-16-23)18(11-14-22-19)17-9-12-21-13-10-17/h6-7,9-16H,2-5,8H2,1H3
InChIKeyBGWFNAFZJQKABP-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine?
The IUPAC name of 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine (CID 174694257) is 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine.
What is the SMILES notation for 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine?
The canonical SMILES for 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine is CCCCCCc1nccc(-c2ccncc2)c1-n1cccc1.
What is the InChIKey of 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine?
The InChIKey is BGWFNAFZJQKABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-2-3-4-5-8-19-20(23-15-6-7-16-23)18(11-14-22-19)17-9-12-21-13-10-17/h6-7,9-16H,2-5,8H2,1H3.
What are the key properties of 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine?
2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine has a molecular weight of 305.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-pyridin-4-yl-3-pyrrol-1-ylpyridine is sourced from PubChem (CID 174694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).