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

C42H30N4 — CID 155658951

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

2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155658951) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 155658951
• Molecular Formula: C42H30N4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1ccnc(C)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C42H30N4/c1-27-21-22-43-28(2)39(27)33-23-32(38-26-31-17-9-10-18-35(31)36-19-11-12-20-37(36)38)24-34(25-33)42-45-40(29-13-5-3-6-14-29)44-41(46-42)30-15-7-4-8-16-30/h3-26H,1-2H3
• InChIKey: SZOOTPRTMZDHHN-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	10.52
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-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 155658951) is 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is Cc1ccnc(C)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

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

The InChIKey is SZOOTPRTMZDHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-27-21-22-43-28(2)39(27)33-23-32(38-26-31-17-9-10-18-35(31)36-19-11-12-20-37(36)38)24-34(25-33)42-45-40(29-13-5-3-6-14-29)44-41(46-42)30-15-7-4-8-16-30/h3-26H,1-2H3.

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

2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 590.73 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155658951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).