4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol

C31H31N3O3 — CID 164768801

About 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol

4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol (PubChem CID 164768801) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
• PubChem CID: 164768801
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
• SMILES: CCCCC(CC)COc1nc(-c2ccc(O)cc2O)nc(-c2c3ccccc3cc3ccccc23)n1
• InChI: InChI=1S/C31H31N3O3/c1-3-5-10-20(4-2)19-37-31-33-29(26-16-15-23(35)18-27(26)36)32-30(34-31)28-24-13-8-6-11-21(24)17-22-12-7-9-14-25(22)28/h6-9,11-18,20,35-36H,3-5,10,19H2,1-2H3
• InChIKey: MRRMRPSRKFIXIE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 88.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol?

The IUPAC name of 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol (CID 164768801) is 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol.

What is the SMILES notation for 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol?

The canonical SMILES for 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol is CCCCC(CC)COc1nc(-c2ccc(O)cc2O)nc(-c2c3ccccc3cc3ccccc23)n1.

What is the InChIKey of 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol?

The InChIKey is MRRMRPSRKFIXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-3-5-10-20(4-2)19-37-31-33-29(26-16-15-23(35)18-27(26)36)32-30(34-31)28-24-13-8-6-11-21(24)17-22-12-7-9-14-25(22)28/h6-9,11-18,20,35-36H,3-5,10,19H2,1-2H3.

What are the key properties of 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol?

4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol has a molecular weight of 493.61 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 164768801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).