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

C44H33N3O — CID 170222790

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

2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine (PubChem CID 170222790) has the molecular formula C44H33N3O and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
• PubChem CID: 170222790
• Molecular Formula: C44H33N3O
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.26
• IUPAC Name: 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
• SMILES: C/C=C\C=C/c1ccc(-c2nc(-c3ccccc3-c3cccc4oc5ccccc5c34)nc(C3C=CC(c4ccccc4)=CC3)n2)cc1
• InChI: InChI=1S/C44H33N3O/c1-2-3-5-13-30-22-24-33(25-23-30)42-45-43(34-28-26-32(27-29-34)31-14-6-4-7-15-31)47-44(46-42)37-17-9-8-16-35(37)36-19-12-21-40-41(36)38-18-10-11-20-39(38)48-40/h2-28,34H,29H2,1H3/b3-2-,13-5-
• InChIKey: ZBCRJTINGUCIIZ-WUCWQLRMSA-N
• XLogP: 11.49
• 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	619.77
LogP ≤ 5	11.49
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-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine (CID 170222790) is 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-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-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine is C/C=C\C=C/c1ccc(-c2nc(-c3ccccc3-c3cccc4oc5ccccc5c34)nc(C3C=CC(c4ccccc4)=CC3)n2)cc1.

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

The InChIKey is ZBCRJTINGUCIIZ-WUCWQLRMSA-N. The full InChI is InChI=1S/C44H33N3O/c1-2-3-5-13-30-22-24-33(25-23-30)42-45-43(34-28-26-32(27-29-34)31-14-6-4-7-15-31)47-44(46-42)37-17-9-8-16-35(37)36-19-12-21-40-41(36)38-18-10-11-20-39(38)48-40/h2-28,34H,29H2,1H3/b3-2-,13-5-.

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

2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine has a molecular weight of 619.77 g/mol, XLogP of 11.49, 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-(4-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170222790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).