2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine

C26H33NOS — CID 70429089

IUPAC2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCC(C)CC)cc3)cn2)s1
InChIInChI=1S/C26H33NOS/c1-4-6-7-8-9-24-15-17-26(29-24)25-16-12-22(18-27-25)21-10-13-23(14-11-21)28-19-20(3)5-2/h10-18,20H,4-9,19H2,1-3H3
InChIKeyQQNMKLLOFUYAEF-UHFFFAOYSA-N
MW407.62 g/mol
LogP8.02
Rot. Bonds11

About 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine

2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine (PubChem CID 70429089) has the molecular formula C26H33NOS and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine
PubChem CID70429089
Molecular FormulaC26H33NOS
Molecular Weight407.62 g/mol
Exact Mass407.23
IUPAC Name2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCC(C)CC)cc3)cn2)s1
InChIInChI=1S/C26H33NOS/c1-4-6-7-8-9-24-15-17-26(29-24)25-16-12-22(18-27-25)21-10-13-23(14-11-21)28-19-20(3)5-2/h10-18,20H,4-9,19H2,1-3H3
InChIKeyQQNMKLLOFUYAEF-UHFFFAOYSA-N
XLogP8.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 58.02
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-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine?
The IUPAC name of 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine (CID 70429089) is 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine.
What is the SMILES notation for 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine?
The canonical SMILES for 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine is CCCCCCc1ccc(-c2ccc(-c3ccc(OCC(C)CC)cc3)cn2)s1.
What is the InChIKey of 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine?
The InChIKey is QQNMKLLOFUYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NOS/c1-4-6-7-8-9-24-15-17-26(29-24)25-16-12-22(18-27-25)21-10-13-23(14-11-21)28-19-20(3)5-2/h10-18,20H,4-9,19H2,1-3H3.
What are the key properties of 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine?
2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine has a molecular weight of 407.62 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexylthiophen-2-yl)-5-[4-(2-methylbutoxy)phenyl]pyridine is sourced from PubChem (CID 70429089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).