5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine

C30H40N2 — CID 139839622

IUPAC5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)cn3)cn2)cc1
InChIInChI=1S/C30H40N2/c1-3-5-7-9-10-12-13-25-15-18-27(19-16-25)29-22-20-28(24-32-29)30-21-17-26(23-31-30)14-11-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyOYMUNADNOIWRHF-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.84
Rot. Bonds14

About 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine

5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine (PubChem CID 139839622) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
PubChem CID139839622
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)cn3)cn2)cc1
InChIInChI=1S/C30H40N2/c1-3-5-7-9-10-12-13-25-15-18-27(19-16-25)29-22-20-28(24-32-29)30-21-17-26(23-31-30)14-11-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyOYMUNADNOIWRHF-UHFFFAOYSA-N
XLogP8.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2,5-bis(4-octylphenyl)pyridine
CID 139839621
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
3-[6-(4-nonylphenyl)-3-pyridinyl]propanal
CID 19821388
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
5-octyl-2-[4-(5-octyl-2-pyridinyl)phenyl]pyrimidine
CID 139621541
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063
5-decyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139626597

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine?
The IUPAC name of 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine (CID 139839622) is 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine.
What is the SMILES notation for 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine?
The canonical SMILES for 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC)cn3)cn2)cc1.
What is the InChIKey of 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine?
The InChIKey is OYMUNADNOIWRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-3-5-7-9-10-12-13-25-15-18-27(19-16-25)29-22-20-28(24-32-29)30-21-17-26(23-31-30)14-11-8-6-4-2/h15-24H,3-14H2,1-2H3.
What are the key properties of 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine?
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine has a molecular weight of 428.66 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine is sourced from PubChem (CID 139839622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).