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

C39H51N3O — CID 101424880

IUPAC4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C39H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-43-35-26-24-33(25-27-35)34-31-38(36-22-17-19-28-40-36)42-39(32-34)37-23-18-20-29-41-37/h17-20,22-29,31-32H,2-16,21,30H2,1H3
InChIKeyQRJURTNDDURQSM-UHFFFAOYSA-N
MW577.86 g/mol
LogP11.51
Rot. Bonds21

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

4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine (PubChem CID 101424880) has the molecular formula C39H51N3O and a molecular weight of 577.86 g/mol. Its IUPAC name is 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
PubChem CID101424880
Molecular FormulaC39H51N3O
Molecular Weight577.86 g/mol
Exact Mass577.40
IUPAC Name4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C39H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-43-35-26-24-33(25-27-35)34-31-38(36-22-17-19-28-40-36)42-39(32-34)37-23-18-20-29-41-37/h17-20,22-29,31-32H,2-16,21,30H2,1H3
InChIKeyQRJURTNDDURQSM-UHFFFAOYSA-N
XLogP11.51
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 511.51
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-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine (CID 101424880) is 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine?
The InChIKey is QRJURTNDDURQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-43-35-26-24-33(25-27-35)34-31-38(36-22-17-19-28-40-36)42-39(32-34)37-23-18-20-29-41-37/h17-20,22-29,31-32H,2-16,21,30H2,1H3.
What are the key properties of 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine?
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 577.86 g/mol, XLogP of 11.51, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 101424880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).