2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

C26H21N3O3 — CID 164768382

About 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (PubChem CID 164768382) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
• PubChem CID: 164768382
• Molecular Formula: C26H21N3O3
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
• SMILES: CCCOc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2c(O)cccc2O)n1
• InChI: InChI=1S/C26H21N3O3/c1-2-12-32-26-28-24(27-25(29-26)23-21(30)8-5-9-22(23)31)19-11-10-18-13-16-6-3-4-7-17(16)14-20(18)15-19/h3-11,13-15,30-31H,2,12H2,1H3
• InChIKey: QPDYEEVVWNLQAY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	5.71
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 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?

The IUPAC name of 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (CID 164768382) is 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.

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

The canonical SMILES for 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is CCCOc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2c(O)cccc2O)n1.

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

The InChIKey is QPDYEEVVWNLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-2-12-32-26-28-24(27-25(29-26)23-21(30)8-5-9-22(23)31)19-11-10-18-13-16-6-3-4-7-17(16)14-20(18)15-19/h3-11,13-15,30-31H,2,12H2,1H3.

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

2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol has a molecular weight of 423.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anthracen-2-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 164768382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).