[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

C41H35N3O9 — CID 129034105

About [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

[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 (PubChem CID 129034105) has the molecular formula C41H35N3O9 and a molecular weight of 713.74 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 129034105
• Molecular Formula: C41H35N3O9
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.24
• IUPAC Name: [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
• SMILES: CCn1c(=O)n(CC(CO)OC(=O)c2c3ccccc3cc3ccccc23)c(=O)n(CC(CO)OC(=O)c2c3ccccc3cc3ccccc23)c1=O
• InChI: InChI=1S/C41H35N3O9/c1-2-42-39(49)43(21-29(23-45)52-37(47)35-31-15-7-3-11-25(31)19-26-12-4-8-16-32(26)35)41(51)44(40(42)50)22-30(24-46)53-38(48)36-33-17-9-5-13-27(33)20-28-14-6-10-18-34(28)36/h3-20,29-30,45-46H,2,21-24H2,1H3
• InChIKey: KSYOPCDKFBLXLE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCn1c(=O)n(CC(CO)OC(=O)c2c3ccccc3cc3ccccc23)c(=O)n(CC(CO)OC(=O)c2c3ccccc3cc3ccccc23)c1=O.

What is the InChIKey of [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?

The InChIKey is KSYOPCDKFBLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O9/c1-2-42-39(49)43(21-29(23-45)52-37(47)35-31-15-7-3-11-25(31)19-26-12-4-8-16-32(26)35)41(51)44(40(42)50)22-30(24-46)53-38(48)36-33-17-9-5-13-27(33)20-28-14-6-10-18-34(28)36/h3-20,29-30,45-46H,2,21-24H2,1H3.

What are the key properties of [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?

[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 has a molecular weight of 713.74 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 129034105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).