4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

C41H27N3O — CID 167029899

About 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 167029899) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
• PubChem CID: 167029899
• Molecular Formula: C41H27N3O
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3cc(-c4ccc5c(ccc6ccccc65)c4)cc4oc5ccccc5c34)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C41H27N3O/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)35-24-31(25-37-38(35)34-17-9-10-18-36(34)45-37)29-21-22-33-30(23-29)20-19-26-11-7-8-16-32(26)33/h1-25,41H,(H,42,43,44)
• InChIKey: CODIXHSPCAUCOB-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 167029899) is 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

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

The canonical SMILES for 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cc(-c4ccc5c(ccc6ccccc65)c4)cc4oc5ccccc5c34)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?

The InChIKey is CODIXHSPCAUCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-3-12-27(13-4-1)39-42-40(28-14-5-2-6-15-28)44-41(43-39)35-24-31(25-37-38(35)34-17-9-10-18-36(34)45-37)29-21-22-33-30(23-29)20-19-26-11-7-8-16-32(26)33/h1-25,41H,(H,42,43,44).

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

4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 577.69 g/mol, XLogP of 10.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenanthren-2-yldibenzofuran-1-yl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 167029899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).