2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C61H39N3 — CID 176632523

About 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176632523) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176632523
• Molecular Formula: C61H39N3
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.31
• IUPAC Name: 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C61H39N3/c1-4-16-40(17-5-1)41-28-30-44(31-29-41)59-62-60(64-61(63-59)56-37-36-49(42-18-6-2-7-19-42)50-22-10-11-23-51(50)56)48-35-33-45-38-47(34-32-46(45)39-48)58-54-26-14-12-24-52(54)57(43-20-8-3-9-21-43)53-25-13-15-27-55(53)58/h1-39H
• InChIKey: OJTVKKFVHJINBQ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 176632523) is 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1.

What is the InChIKey of 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is OJTVKKFVHJINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3/c1-4-16-40(17-5-1)41-28-30-44(31-29-41)59-62-60(64-61(63-59)56-37-36-49(42-18-6-2-7-19-42)50-22-10-11-23-51(50)56)48-35-33-45-38-47(34-32-46(45)39-48)58-54-26-14-12-24-52(54)57(43-20-8-3-9-21-43)53-25-13-15-27-55(53)58/h1-39H.

What are the key properties of 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 814.00 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176632523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).