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

C46H28N4O — CID 168774741

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

2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 168774741) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 168774741
• Molecular Formula: C46H28N4O
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1
• InChI: InChI=1S/C46H28N4O/c1-47-40-22-12-11-20-37(40)35-26-34(30-14-5-2-6-15-30)27-36(28-35)46-49-44(32-18-9-4-10-19-32)48-45(50-46)33-24-25-39-42(29-33)51-41-23-13-21-38(43(39)41)31-16-7-3-8-17-31/h2-29H
• InChIKey: ZJDRRFJSMCZFKS-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-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 168774741) is 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1.

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

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

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

2-[3-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-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-(2-isocyanophenyl)-5-phenylphenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 168774741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).