6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline

C53H34N4O2 — CID 166988469

About 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline

6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 166988469) has the molecular formula C53H34N4O2 and a molecular weight of 758.88 g/mol. Its IUPAC name is 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 166988469
• Molecular Formula: C53H34N4O2
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.27
• IUPAC Name: 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline
• SMILES: C=C/C=C\c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)c2)ccc(-c2nc3ccccc3c3c2oc2ccccc23)c1C
• InChI: InChI=1S/C53H34N4O2/c1-3-4-20-36-32(2)37(48-50-47(41-22-8-11-26-44(41)54-48)42-23-10-13-28-46(42)59-50)29-30-38(36)34-18-14-19-35(31-34)52-55-51(33-16-6-5-7-17-33)56-53(57-52)43-25-15-24-40-39-21-9-12-27-45(39)58-49(40)43/h3-31H,1H2,2H3/b20-4-
• InChIKey: PSQJWHNWUPBNDO-YQLNASGTSA-N
• XLogP: 14.06
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline (CID 166988469) is 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline.

What is the SMILES notation for 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline?

The canonical SMILES for 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline is C=C/C=C\c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)c2)ccc(-c2nc3ccccc3c3c2oc2ccccc23)c1C.

What is the InChIKey of 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline?

The InChIKey is PSQJWHNWUPBNDO-YQLNASGTSA-N. The full InChI is InChI=1S/C53H34N4O2/c1-3-4-20-36-32(2)37(48-50-47(41-22-8-11-26-44(41)54-48)42-23-10-13-28-46(42)59-50)29-30-38(36)34-18-14-19-35(31-34)52-55-51(33-16-6-5-7-17-33)56-53(57-52)43-25-15-24-40-39-21-9-12-27-45(39)58-49(40)43/h3-31H,1H2,2H3/b20-4-.

What are the key properties of 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline?

6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 758.88 g/mol, XLogP of 14.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1Z)-buta-1,3-dienyl]-4-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylphenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 166988469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).