2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine

C54H35N3O2 — CID 167008260

About 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine

2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 167008260) has the molecular formula C54H35N3O2 and a molecular weight of 757.89 g/mol. Its IUPAC name is 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 167008260
• Molecular Formula: C54H35N3O2
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.27
• IUPAC Name: 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C\c1ccc(-c2ccc3c(c2)oc2cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)c5ccccc45)c23)cc1C
• InChI: InChI=1S/C54H35N3O2/c1-3-4-14-34-25-26-36(31-33(34)2)37-27-28-45-49(32-37)58-48-24-13-20-42(50(45)48)40-29-30-44(39-18-9-8-17-38(39)40)53-55-52(35-15-6-5-7-16-35)56-54(57-53)46-22-12-21-43-41-19-10-11-23-47(41)59-51(43)46/h3-32H,1H2,2H3/b14-4-
• InChIKey: FQUPEHIATWAZJY-CPSFFCFKSA-N
• XLogP: 14.67
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine (CID 167008260) is 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine is C=C/C=C\c1ccc(-c2ccc3c(c2)oc2cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)c5ccccc45)c23)cc1C.

What is the InChIKey of 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The InChIKey is FQUPEHIATWAZJY-CPSFFCFKSA-N. The full InChI is InChI=1S/C54H35N3O2/c1-3-4-14-34-25-26-36(31-33(34)2)37-27-28-45-49(32-37)58-48-24-13-20-42(50(45)48)40-29-30-44(39-18-9-8-17-38(39)40)53-55-52(35-15-6-5-7-16-35)56-54(57-53)46-22-12-21-43-41-19-10-11-23-47(41)59-51(43)46/h3-32H,1H2,2H3/b14-4-.

What are the key properties of 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 757.89 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]dibenzofuran-1-yl]naphthalen-1-yl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).