2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine

C57H78N12O3 — CID 101498920

IUPAC2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
SMILESCCCCCCCCCCOc1ccc(-n2cc(-c3nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)n3)nn2)cc1
InChIInChI=1S/C57H78N12O3/c1-4-7-10-13-16-19-22-25-40-70-49-34-28-46(29-35-49)67-43-52(61-64-67)55-58-56(53-44-68(65-62-53)47-30-36-50(37-31-47)71-41-26-23-20-17-14-11-8-5-2)60-57(59-55)54-45-69(66-63-54)48-32-38-51(39-33-48)72-42-27-24-21-18-15-12-9-6-3/h28-39,43-45H,4-27,40-42H2,1-3H3
InChIKeyJQGNNEQUYBIFLE-UHFFFAOYSA-N
MW979.33 g/mol
LogP14.17
Rot. Bonds36

About 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine

2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine (PubChem CID 101498920) has the molecular formula C57H78N12O3 and a molecular weight of 979.33 g/mol. Its IUPAC name is 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
PubChem CID101498920
Molecular FormulaC57H78N12O3
Molecular Weight979.33 g/mol
Exact Mass978.63
IUPAC Name2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
SMILESCCCCCCCCCCOc1ccc(-n2cc(-c3nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)n3)nn2)cc1
InChIInChI=1S/C57H78N12O3/c1-4-7-10-13-16-19-22-25-40-70-49-34-28-46(29-35-49)67-43-52(61-64-67)55-58-56(53-44-68(65-62-53)47-30-36-50(37-31-47)71-41-26-23-20-17-14-11-8-5-2)60-57(59-55)54-45-69(66-63-54)48-32-38-51(39-33-48)72-42-27-24-21-18-15-12-9-6-3/h28-39,43-45H,4-27,40-42H2,1-3H3
InChIKeyJQGNNEQUYBIFLE-UHFFFAOYSA-N
XLogP14.17
TPSA158.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.33
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
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CID 82200486
[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
CID 132610085
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-hexoxyphenyl)pyrazole
CID 67650161
1,4-dipentoxybenzene
CID 18314717
1-methoxy-4-tetradecoxybenzene
CID 91712423
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
CID 132850270
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine (CID 101498920) is 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine is CCCCCCCCCCOc1ccc(-n2cc(-c3nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)nc(-c4cn(-c5ccc(OCCCCCCCCCC)cc5)nn4)n3)nn2)cc1.
What is the InChIKey of 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine?
The InChIKey is JQGNNEQUYBIFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N12O3/c1-4-7-10-13-16-19-22-25-40-70-49-34-28-46(29-35-49)67-43-52(61-64-67)55-58-56(53-44-68(65-62-53)47-30-36-50(37-31-47)71-41-26-23-20-17-14-11-8-5-2)60-57(59-55)54-45-69(66-63-54)48-32-38-51(39-33-48)72-42-27-24-21-18-15-12-9-6-3/h28-39,43-45H,4-27,40-42H2,1-3H3.
What are the key properties of 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine?
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine has a molecular weight of 979.33 g/mol, XLogP of 14.17, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine is sourced from PubChem (CID 101498920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).