2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

C44H31N3O — CID 170223012

About 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 170223012) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 170223012
• Molecular Formula: C44H31N3O
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C/C=C\C=C/c1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccccc3-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C44H31N3O/c1-2-3-5-14-30-25-27-32(28-26-30)42-45-43(34-18-12-17-33(29-34)31-15-6-4-7-16-31)47-44(46-42)37-20-9-8-19-35(37)36-22-13-24-40-41(36)38-21-10-11-23-39(38)48-40/h2-29H,1H3/b3-2-,14-5-
• InChIKey: JSHMCCIVTDRLMQ-LGIONDOOSA-N
• XLogP: 11.70
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 170223012) is 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is C/C=C\C=C/c1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccccc3-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is JSHMCCIVTDRLMQ-LGIONDOOSA-N. The full InChI is InChI=1S/C44H31N3O/c1-2-3-5-14-30-25-27-32(28-26-30)42-45-43(34-18-12-17-33(29-34)31-15-6-4-7-16-31)47-44(46-42)37-20-9-8-19-35(37)36-22-13-24-40-41(36)38-21-10-11-23-39(38)48-40/h2-29H,1H3/b3-2-,14-5-.

What are the key properties of 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 617.75 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170223012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).