3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine

C55H37FN4 — CID 163679921

About 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine

3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine (PubChem CID 163679921) has the molecular formula C55H37FN4 and a molecular weight of 772.93 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine.

Molecular Properties

• Compound Name: 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine
• PubChem CID: 163679921
• Molecular Formula: C55H37FN4
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.30
• IUPAC Name: 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine
• SMILES: C=C/C=C\c1c(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc2cc3cc(F)ccc3nc2c1C
• InChI: InChI=1S/C55H37FN4/c1-3-4-17-45-35(2)52-43(32-42-33-44(56)28-31-51(42)57-52)34-50(45)38-22-20-36(21-23-38)46-29-30-47(49-19-12-11-18-48(46)49)37-24-26-41(27-25-37)55-59-53(39-13-7-5-8-14-39)58-54(60-55)40-15-9-6-10-16-40/h3-34H,1H2,2H3/b17-4-
• InChIKey: JJYSKBGFVHCZHU-INGKJJEOSA-N
• XLogP: 14.37
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine (CID 163679921) is 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine.

What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine is C=C/C=C\c1c(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc2cc3cc(F)ccc3nc2c1C.

What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine?

The InChIKey is JJYSKBGFVHCZHU-INGKJJEOSA-N. The full InChI is InChI=1S/C55H37FN4/c1-3-4-17-45-35(2)52-43(32-42-33-44(56)28-31-51(42)57-52)34-50(45)38-22-20-36(21-23-38)46-29-30-47(49-19-12-11-18-48(46)49)37-24-26-41(27-25-37)55-59-53(39-13-7-5-8-14-39)58-54(60-55)40-15-9-6-10-16-40/h3-34H,1H2,2H3/b17-4-.

What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine?

3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine has a molecular weight of 772.93 g/mol, XLogP of 14.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine is sourced from PubChem (CID 163679921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).