2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C60H36N4O — CID 153466365

About 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 153466365) has the molecular formula C60H36N4O and a molecular weight of 828.98 g/mol. Its IUPAC name is 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 153466365
• Molecular Formula: C60H36N4O
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.29
• IUPAC Name: 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• SMILES: c1cncc(-c2ccc(-c3nc(-c4cc(-c5cccc6cc7ccccc7cc56)cc(-c5cccc6cc7ccccc7cc56)c4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)c1
• InChI: InChI=1S/C60H36N4O/c1-3-13-41-34-54-43(29-39(41)11-1)15-7-19-49(54)46-31-47(50-20-8-16-44-30-40-12-2-4-14-42(40)35-55(44)50)33-48(32-46)59-62-58(38-26-24-37(25-27-38)45-17-10-28-61-36-45)63-60(64-59)53-22-9-21-52-51-18-5-6-23-56(51)65-57(52)53/h1-36H
• InChIKey: FZJDALUTHRKTBM-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 153466365) is 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is c1cncc(-c2ccc(-c3nc(-c4cc(-c5cccc6cc7ccccc7cc56)cc(-c5cccc6cc7ccccc7cc56)c4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)c1.

What is the InChIKey of 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The InChIKey is FZJDALUTHRKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4O/c1-3-13-41-34-54-43(29-39(41)11-1)15-7-19-49(54)46-31-47(50-20-8-16-44-30-40-12-2-4-14-42(40)35-55(44)50)33-48(32-46)59-62-58(38-26-24-37(25-27-38)45-17-10-28-61-36-45)63-60(64-59)53-22-9-21-52-51-18-5-6-23-56(51)65-57(52)53/h1-36H.

What are the key properties of 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 828.98 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-di(anthracen-1-yl)phenyl]-4-dibenzofuran-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).