1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate

C28H23N3O5 — CID 167100228

IUPAC1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate
SMILESC#CCn1c(=O)n(CC#C)c(=O)n(CC(CC)OC(=O)c2ccc3cc4ccccc4cc3c2)c1=O
InChIInChI=1S/C28H23N3O5/c1-4-13-29-26(33)30(14-5-2)28(35)31(27(29)34)18-24(6-3)36-25(32)22-12-11-21-15-19-9-7-8-10-20(19)16-23(21)17-22/h1-2,7-12,15-17,24H,6,13-14,18H2,3H3
InChIKeyRFYGDFIYCMKLFC-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.38
Rot. Bonds7

About 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate

1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate (PubChem CID 167100228) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate.

Molecular Properties

Compound Name1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate
PubChem CID167100228
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate
SMILESC#CCn1c(=O)n(CC#C)c(=O)n(CC(CC)OC(=O)c2ccc3cc4ccccc4cc3c2)c1=O
InChIInChI=1S/C28H23N3O5/c1-4-13-29-26(33)30(14-5-2)28(35)31(27(29)34)18-24(6-3)36-25(32)22-12-11-21-15-19-9-7-8-10-20(19)16-23(21)17-22/h1-2,7-12,15-17,24H,6,13-14,18H2,3H3
InChIKeyRFYGDFIYCMKLFC-UHFFFAOYSA-N
XLogP2.38
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate
CID 129034104
[2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate
CID 129034125
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
[1-[3-[2-(anthracene-9-carbonyloxy)-3-hydroxypropyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-hydroxypropan-2-yl] anthracene-9-carboxylate
CID 129034105
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
propanoyl naphthalene-2-carboxylate
CID 118192395
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
CID 129034108
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate
CID 150952066
[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate
CID 96542916
2-methylbutyl naphthalene-2-carboxylate
CID 21339899

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate?
The IUPAC name of 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate (CID 167100228) is 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate.
What is the SMILES notation for 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate?
The canonical SMILES for 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate is C#CCn1c(=O)n(CC#C)c(=O)n(CC(CC)OC(=O)c2ccc3cc4ccccc4cc3c2)c1=O.
What is the InChIKey of 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate?
The InChIKey is RFYGDFIYCMKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-4-13-29-26(33)30(14-5-2)28(35)31(27(29)34)18-24(6-3)36-25(32)22-12-11-21-15-19-9-7-8-10-20(19)16-23(21)17-22/h1-2,7-12,15-17,24H,6,13-14,18H2,3H3.
What are the key properties of 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate?
1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate is sourced from PubChem (CID 167100228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).