4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine

C35H40N6 — CID 162643193

IUPAC4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1
InChIInChI=1S/C35H40N6/c1-2-3-4-5-6-7-8-9-10-11-16-30-27-41(40-39-30)31-21-19-28(20-22-31)29-25-34(32-17-12-14-23-36-32)38-35(26-29)33-18-13-15-24-37-33/h12-15,17-27H,2-11,16H2,1H3
InChIKeyJZVDVWZPTNVSLS-UHFFFAOYSA-N
MW544.75 g/mol
LogP8.92
Rot. Bonds15

About 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 162643193) has the molecular formula C35H40N6 and a molecular weight of 544.75 g/mol. Its IUPAC name is 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID162643193
Molecular FormulaC35H40N6
Molecular Weight544.75 g/mol
Exact Mass544.33
IUPAC Name4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1
InChIInChI=1S/C35H40N6/c1-2-3-4-5-6-7-8-9-10-11-16-30-27-41(40-39-30)31-21-19-28(20-22-31)29-25-34(32-17-12-14-23-36-32)38-35(26-29)33-18-13-15-24-37-33/h12-15,17-27H,2-11,16H2,1H3
InChIKeyJZVDVWZPTNVSLS-UHFFFAOYSA-N
XLogP8.92
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine (CID 162643193) is 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCc1cn(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)nn1.
What is the InChIKey of 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is JZVDVWZPTNVSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6/c1-2-3-4-5-6-7-8-9-10-11-16-30-27-41(40-39-30)31-21-19-28(20-22-31)29-25-34(32-17-12-14-23-36-32)38-35(26-29)33-18-13-15-24-37-33/h12-15,17-27H,2-11,16H2,1H3.
What are the key properties of 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 544.75 g/mol, XLogP of 8.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-dodecyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 162643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).