2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol

C28H19N3O4 — CID 164768650

About 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol

2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol (PubChem CID 164768650) has the molecular formula C28H19N3O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol.

Molecular Properties

• Compound Name: 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol
• PubChem CID: 164768650
• Molecular Formula: C28H19N3O4
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol
• SMILES: COc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1
• InChI: InChI=1S/C28H19N3O4/c1-35-28-30-26(29-27(31-28)25-23(33)12-16(32)13-24(25)34)22-14-21-17-7-3-2-6-15(17)10-11-20(21)18-8-4-5-9-19(18)22/h2-14,32-34H,1H3
• InChIKey: WAKVODSXNKIRQR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 108.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The IUPAC name of 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol (CID 164768650) is 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol.

What is the SMILES notation for 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The canonical SMILES for 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol is COc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.

What is the InChIKey of 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

The InChIKey is WAKVODSXNKIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4/c1-35-28-30-26(29-27(31-28)25-23(33)12-16(32)13-24(25)34)22-14-21-17-7-3-2-6-15(17)10-11-20(21)18-8-4-5-9-19(18)22/h2-14,32-34H,1H3.

What are the key properties of 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol?

2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol has a molecular weight of 461.48 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 164768650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).