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

C50H46N6O2 — CID 139195352

IUPAC4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine
SMILESCCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1
InChIInChI=1S/2C25H23N3O/c2*1-2-3-16-29-23-6-4-19(5-7-23)22-17-24(20-8-12-26-13-9-20)28-25(18-22)21-10-14-27-15-11-21/h2*4-15,17-18H,2-3,16H2,1H3
InChIKeyHVKAKEFGEVPILK-UHFFFAOYSA-N
MW762.96 g/mol
LogP12.10
Rot. Bonds14

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

4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine (PubChem CID 139195352) has the molecular formula C50H46N6O2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine
PubChem CID139195352
Molecular FormulaC50H46N6O2
Molecular Weight762.96 g/mol
Exact Mass762.37
IUPAC Name4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine
SMILESCCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1
InChIInChI=1S/2C25H23N3O/c2*1-2-3-16-29-23-6-4-19(5-7-23)22-17-24(20-8-12-26-13-9-20)28-25(18-22)21-10-14-27-15-11-21/h2*4-15,17-18H,2-3,16H2,1H3
InChIKeyHVKAKEFGEVPILK-UHFFFAOYSA-N
XLogP12.10
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridine
CID 134692019
2-(4-butoxyphenyl)pyrazine
CID 11345209
4-pentoxypyridine
CID 23560340
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
CID 102269960
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-butoxyphenyl)-1,3-oxazol-2-amine
CID 95448867
5-(4-butoxyphenyl)-2-pyridin-4-yl-1,3-oxazole
CID 11779218

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine?
The IUPAC name of 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine (CID 139195352) is 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine.
What is the SMILES notation for 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine?
The canonical SMILES for 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine is CCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CCCCOc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine?
The InChIKey is HVKAKEFGEVPILK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23N3O/c2*1-2-3-16-29-23-6-4-19(5-7-23)22-17-24(20-8-12-26-13-9-20)28-25(18-22)21-10-14-27-15-11-21/h2*4-15,17-18H,2-3,16H2,1H3.
What are the key properties of 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine?
4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine has a molecular weight of 762.96 g/mol, XLogP of 12.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine is sourced from PubChem (CID 139195352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).