2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

C58H36N4O — CID 168774751

About 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 168774751) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 168774751
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1cccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)n2)c1
• InChI: InChI=1S/C58H36N4O/c1-59-52-25-12-11-23-49(52)43-21-13-22-44(33-43)56-60-57(62-58(61-56)48-35-46(39-17-7-3-8-18-39)34-47(36-48)40-19-9-4-10-20-40)45-31-32-51-54(37-45)63-53-26-14-24-50(55(51)53)42-29-27-41(28-30-42)38-15-5-2-6-16-38/h2-37H
• InChIKey: ZWHVAMMWQVFDAT-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	15.66
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-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (CID 168774751) is 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1cccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)n2)c1.

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The InChIKey is ZWHVAMMWQVFDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-59-52-25-12-11-23-49(52)43-21-13-22-44(33-43)56-60-57(62-58(61-56)48-35-46(39-17-7-3-8-18-39)34-47(36-48)40-19-9-4-10-20-40)45-31-32-51-54(37-45)63-53-26-14-24-50(55(51)53)42-29-27-41(28-30-42)38-15-5-2-6-16-38/h2-37H.

What are the key properties of 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 804.95 g/mol, XLogP of 15.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[3-(2-isocyanophenyl)phenyl]-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 168774751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).