2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine

C41H23N3O2 — CID 165043779

About 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine

2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine (PubChem CID 165043779) has the molecular formula C41H23N3O2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
• PubChem CID: 165043779
• Molecular Formula: C41H23N3O2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)ccc1ccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cccc5oc6ccccc6c45)n3)cc12
• InChI: InChI=1S/C41H23N3O2/c1-2-10-27-24(9-1)19-20-25-21-22-26(23-32(25)27)39-42-40(30-13-7-17-35-37(30)28-11-3-5-15-33(28)45-35)44-41(43-39)31-14-8-18-36-38(31)29-12-4-6-16-34(29)46-36/h1-23H
• InChIKey: FHJWKTAFANQEJW-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine (CID 165043779) is 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine is c1ccc2c(c1)ccc1ccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cccc5oc6ccccc6c45)n3)cc12.

What is the InChIKey of 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine?

The InChIKey is FHJWKTAFANQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O2/c1-2-10-27-24(9-1)19-20-25-21-22-26(23-32(25)27)39-42-40(30-13-7-17-35-37(30)28-11-3-5-15-33(28)45-35)44-41(43-39)31-14-8-18-36-38(31)29-12-4-6-16-34(29)46-36/h1-23H.

What are the key properties of 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine?

2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine has a molecular weight of 589.65 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine is sourced from PubChem (CID 165043779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).