4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine

C29H31N3O — CID 89459821

IUPAC4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C29H31N3O/c1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27/h7-10,12-19,21-22H,2-6,11,20H2,1H3
InChIKeyUQRUJCYMCXVCHY-UHFFFAOYSA-N
MW437.59 g/mol
LogP7.61
Rot. Bonds11

About 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine

4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine (PubChem CID 89459821) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine
PubChem CID89459821
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C29H31N3O/c1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27/h7-10,12-19,21-22H,2-6,11,20H2,1H3
InChIKeyUQRUJCYMCXVCHY-UHFFFAOYSA-N
XLogP7.61
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine (CID 89459821) is 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine is CCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The InChIKey is UQRUJCYMCXVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-2-3-4-5-6-11-20-33-25-16-14-23(15-17-25)24-21-28(26-12-7-9-18-30-26)32-29(22-24)27-13-8-10-19-31-27/h7-10,12-19,21-22H,2-6,11,20H2,1H3.
What are the key properties of 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine?
4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 437.59 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 89459821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).