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

C34H30N6O — CID 162651464

IUPAC4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCOc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C34H30N6O/c1-2-3-8-21-41-29-17-13-26(14-18-29)34-24-40(39-38-34)28-15-11-25(12-16-28)27-22-32(30-9-4-6-19-35-30)37-33(23-27)31-10-5-7-20-36-31/h4-7,9-20,22-24H,2-3,8,21H2,1H3
InChIKeyOKPALJAJOOTKSA-UHFFFAOYSA-N
MW538.66 g/mol
LogP7.69
Rot. Bonds10

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

4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 162651464) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID162651464
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC Name4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCOc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1
InChIInChI=1S/C34H30N6O/c1-2-3-8-21-41-29-17-13-26(14-18-29)34-24-40(39-38-34)28-15-11-25(12-16-28)27-22-32(30-9-4-6-19-35-30)37-33(23-27)31-10-5-7-20-36-31/h4-7,9-20,22-24H,2-3,8,21H2,1H3
InChIKeyOKPALJAJOOTKSA-UHFFFAOYSA-N
XLogP7.69
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 177491486
2,6-dipyridin-2-yl-4-[4-[2,4,5-tris[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dihexoxyphenyl]phenyl]pyridine
CID 102454997
N,N-bis(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine
CID 132546422
4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine
CID 101086781
4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102507811
[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
CID 132610085
2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine
CID 86228404
2-[3-(4-decoxyphenyl)pyrazol-1-yl]pyridine
CID 86228398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 162651464) is 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCOc1ccc(-c2cn(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is OKPALJAJOOTKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O/c1-2-3-8-21-41-29-17-13-26(14-18-29)34-24-40(39-38-34)28-15-11-25(12-16-28)27-22-32(30-9-4-6-19-35-30)37-33(23-27)31-10-5-7-20-36-31/h4-7,9-20,22-24H,2-3,8,21H2,1H3.
What are the key properties of 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 538.66 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 162651464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).