4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde

C24H15N3O9 — CID 88920521

IUPAC4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde
SMILESO=Cc1ccc(OOc2nc(OOc3ccc(C=O)cc3)nc(OOc3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C24H15N3O9/c28-13-16-1-7-19(8-2-16)31-34-22-25-23(35-32-20-9-3-17(14-29)4-10-20)27-24(26-22)36-33-21-11-5-18(15-30)6-12-21/h1-15H
InChIKeyIOEQHCBKTSDEON-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.43
Rot. Bonds12

About 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde

4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde (PubChem CID 88920521) has the molecular formula C24H15N3O9 and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde
PubChem CID88920521
Molecular FormulaC24H15N3O9
Molecular Weight489.40 g/mol
Exact Mass489.08
IUPAC Name4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde
SMILESO=Cc1ccc(OOc2nc(OOc3ccc(C=O)cc3)nc(OOc3ccc(C=O)cc3)n2)cc1
InChIInChI=1S/C24H15N3O9/c28-13-16-1-7-19(8-2-16)31-34-22-25-23(35-32-20-9-3-17(14-29)4-10-20)27-24(26-22)36-33-21-11-5-18(15-30)6-12-21/h1-15H
InChIKeyIOEQHCBKTSDEON-UHFFFAOYSA-N
XLogP3.43
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1',1''-(((1,3,5-Triazine-2,4,6-triyl)tris(oxy))tris(benzene-4,1-diyl))tris(ethan-1-one)
CID 22764796
2,4,6-Tris(4-formylphenoxy)-1,3,5-triazine
CID 11744003
3,3',3''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tribenzaldehyde
CID 14044295
2,4,6-Tris-(2-methoxy-4-formyl-phenoxy)-1,3,5-triazine
CID 172636233
Triethyl 4,4',4''-[1,3,5-triazine-2,4,6-triyltris(oxy)]tribenzoate
CID 14044296
2-[[4,6-Bis(2-formylphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
CID 22764795
4-[[4,6-Bis(4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
CID 146654237
1-[4-[(4,6-Diphenoxy-1,3,5-triazin-2-yl)oxy]phenyl]ethanone
CID 155348072
1-[4-[[4,6-Bis(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
CID 155348078
Benzaldehyde;formaldehyde;phenol;1,3,5-triazine-2,4,6-triamine
CID 157930496
1-[4-[[4-(4-Acetylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]ethanone
CID 162501082
4-[[4-(4-Formylphenoxy)-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]benzaldehyde
CID 165374389

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde?
The IUPAC name of 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde (CID 88920521) is 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde.
What is the SMILES notation for 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde?
The canonical SMILES for 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde is O=Cc1ccc(OOc2nc(OOc3ccc(C=O)cc3)nc(OOc3ccc(C=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde?
The InChIKey is IOEQHCBKTSDEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O9/c28-13-16-1-7-19(8-2-16)31-34-22-25-23(35-32-20-9-3-17(14-29)4-10-20)27-24(26-22)36-33-21-11-5-18(15-30)6-12-21/h1-15H.
What are the key properties of 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde?
4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde has a molecular weight of 489.40 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(4-formylphenyl)peroxy]-1,3,5-triazin-2-yl]peroxy]benzaldehyde is sourced from PubChem (CID 88920521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).