2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C41H28N4 — CID 140703499

About 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140703499) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 140703499
• Molecular Formula: C41H28N4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1cccnc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C41H28N4/c1-27-13-12-22-42-38(27)32-23-31(37-26-30-18-8-9-19-34(30)35-20-10-11-21-36(35)37)24-33(25-32)41-44-39(28-14-4-2-5-15-28)43-40(45-41)29-16-6-3-7-17-29/h2-26H,1H3
• InChIKey: HWFIBNXUTRRNDI-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
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 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 140703499) is 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is Cc1cccnc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is HWFIBNXUTRRNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4/c1-27-13-12-22-42-38(27)32-23-31(37-26-30-18-8-9-19-34(30)35-20-10-11-21-36(35)37)24-33(25-32)41-44-39(28-14-4-2-5-15-28)43-40(45-41)29-16-6-3-7-17-29/h2-26H,1H3.

What are the key properties of 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 576.70 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140703499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).