8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline

C39H28N4 — CID 130358719

About 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline

8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 130358719) has the molecular formula C39H28N4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 130358719
• Molecular Formula: C39H28N4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: C=C/C=C\c1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)nc(-c3ccc4ccccc4c3)n2)ccc1C
• InChI: InChI=1S/C39H28N4/c1-3-4-9-31-24-33(16-15-26(31)2)38-41-37(42-39(43-38)34-22-17-27-10-5-6-11-32(27)25-34)30-20-18-28(19-21-30)35-14-7-12-29-13-8-23-40-36(29)35/h3-25H,1H2,2H3/b9-4-
• InChIKey: RRMXKGDIDQRSKH-WTKPLQERSA-N
• XLogP: 9.75
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	9.75
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 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline (CID 130358719) is 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline is C=C/C=C\c1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)nc(-c3ccc4ccccc4c3)n2)ccc1C.

What is the InChIKey of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The InChIKey is RRMXKGDIDQRSKH-WTKPLQERSA-N. The full InChI is InChI=1S/C39H28N4/c1-3-4-9-31-24-33(16-15-26(31)2)38-41-37(42-39(43-38)34-22-17-27-10-5-6-11-32(27)25-34)30-20-18-28(19-21-30)35-14-7-12-29-13-8-23-40-36(29)35/h3-25H,1H2,2H3/b9-4-.

What are the key properties of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 552.68 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 130358719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).