2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C60H36N4O — CID 153466295

About 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 153466295) has the molecular formula C60H36N4O and a molecular weight of 828.97 g/mol. Its IUPAC name is 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 153466295
• Molecular Formula: C60H36N4O
• Molecular Weight: 828.97 g/mol
• Exact Mass: 828.29
• IUPAC Name: 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• SMILES: c1cncc(-c2ccc(-c3nc(-c4cc(-c5c6ccccc6cc6ccccc56)cc(-c5c6ccccc6cc6ccccc56)c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc2)c1
• InChI: InChI=1S/C60H36N4O/c1-5-17-48-39(12-1)30-40-13-2-6-18-49(40)56(48)45-32-46(57-50-19-7-3-14-41(50)31-42-15-4-8-20-51(42)57)34-47(33-45)60-63-58(38-25-23-37(24-26-38)44-16-11-29-61-36-44)62-59(64-60)43-27-28-53-52-21-9-10-22-54(52)65-55(53)35-43/h1-36H
• InChIKey: DTDVXYFITXSHKG-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	828.97
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-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 153466295) is 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is c1cncc(-c2ccc(-c3nc(-c4cc(-c5c6ccccc6cc6ccccc56)cc(-c5c6ccccc6cc6ccccc56)c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc2)c1.

What is the InChIKey of 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

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

What are the key properties of 2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

2-[3,5-di(anthracen-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 828.97 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-9-yl)phenyl]-4-dibenzofuran-3-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153466295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).