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

C43H31N3 — CID 122416099

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

2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 122416099) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 122416099
• Molecular Formula: C43H31N3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1cc(C)cc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C43H31N3/c1-28-21-29(2)23-35(22-28)37-25-36(33-19-20-40-34(24-33)18-17-30-11-9-10-16-39(30)40)26-38(27-37)43-45-41(31-12-5-3-6-13-31)44-42(46-43)32-14-7-4-8-15-32/h3-27H,1-2H3
• InChIKey: DRPHQDQQUOTGGX-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 122416099) is 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is Cc1cc(C)cc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

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

The InChIKey is DRPHQDQQUOTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-28-21-29(2)23-35(22-28)37-25-36(33-19-20-40-34(24-33)18-17-30-11-9-10-16-39(30)40)26-38(27-37)43-45-41(31-12-5-3-6-13-31)44-42(46-43)32-14-7-4-8-15-32/h3-27H,1-2H3.

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

2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 589.74 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 122416099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).