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

C39H25N3 — CID 159651717

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

2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 159651717) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 159651717
• Molecular Formula: C39H25N3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5ccc6ccc7ccccc7c6c45)cc3)n2)cc1
• InChI: InChI=1S/C39H25N3/c1-3-11-30(12-4-1)37-40-38(31-13-5-2-6-14-31)42-39(41-37)32-24-19-27(20-25-32)34-17-9-15-28-22-23-29-21-18-26-10-7-8-16-33(26)36(29)35(28)34/h1-25H
• InChIKey: GFULTVMBRSHANL-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	10.00
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-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 159651717) is 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5ccc6ccc7ccccc7c6c45)cc3)n2)cc1.

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

The InChIKey is GFULTVMBRSHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-11-30(12-4-1)37-40-38(31-13-5-2-6-14-31)42-39(41-37)32-24-19-27(20-25-32)34-17-9-15-28-22-23-29-21-18-26-10-7-8-16-33(26)36(29)35(28)34/h1-25H.

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

2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 535.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzo[c]phenanthren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 159651717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).