2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine

C28H40N6O6 — CID 54024779

IUPAC2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
SMILESCC=CCOc1nc(OCC=CC)nc(OCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1
InChIInChI=1S/C28H40N6O6/c1-5-9-17-35-23-29-24(36-18-10-6-2)32-27(31-23)39-21-15-13-14-16-22-40-28-33-25(37-19-11-7-3)30-26(34-28)38-20-12-8-4/h5-12H,13-22H2,1-4H3
InChIKeyLBKIIIOCDOFURO-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.89
Rot. Bonds21

About 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine

2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine (PubChem CID 54024779) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
PubChem CID54024779
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
SMILESCC=CCOc1nc(OCC=CC)nc(OCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1
InChIInChI=1S/C28H40N6O6/c1-5-9-17-35-23-29-24(36-18-10-6-2)32-27(31-23)39-21-15-13-14-16-22-40-28-33-25(37-19-11-7-3)30-26(34-28)38-20-12-8-4/h5-12H,13-22H2,1-4H3
InChIKeyLBKIIIOCDOFURO-UHFFFAOYSA-N
XLogP4.89
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The IUPAC name of 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine (CID 54024779) is 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The canonical SMILES for 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine is CC=CCOc1nc(OCC=CC)nc(OCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1.
What is the InChIKey of 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The InChIKey is LBKIIIOCDOFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-5-9-17-35-23-29-24(36-18-10-6-2)32-27(31-23)39-21-15-13-14-16-22-40-28-33-25(37-19-11-7-3)30-26(34-28)38-20-12-8-4/h5-12H,13-22H2,1-4H3.
What are the key properties of 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine has a molecular weight of 556.66 g/mol, XLogP of 4.89, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]hexoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine is sourced from PubChem (CID 54024779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).