2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C46H28N4O — CID 153420258

About 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 153420258) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 153420258
• Molecular Formula: C46H28N4O
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c(oc5ccccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C46H28N4O/c1-47-35-26-24-31(25-27-35)30-20-22-33(23-21-30)37-28-29-39-38-17-10-11-19-41(38)51-43(39)42(37)46-49-44(34-14-6-3-7-15-34)48-45(50-46)40-18-9-8-16-36(40)32-12-4-2-5-13-32/h2-29H
• InChIKey: ZVJQLBQLWBRHQC-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 153420258) is 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c(oc5ccccc54)c3-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is ZVJQLBQLWBRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-47-35-26-24-31(25-27-35)30-20-22-33(23-21-30)37-28-29-39-38-17-10-11-19-41(38)51-43(39)42(37)46-49-44(34-14-6-3-7-15-34)48-45(50-46)40-18-9-8-16-36(40)32-12-4-2-5-13-32/h2-29H.

What are the key properties of 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 652.76 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153420258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).