1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium

C55H43FN2+2 — CID 123485818

About 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium

1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium (PubChem CID 123485818) has the molecular formula C55H43FN2+2 and a molecular weight of 750.96 g/mol. Its IUPAC name is 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium
• PubChem CID: 123485818
• Molecular Formula: C55H43FN2+2
• Molecular Weight: 750.96 g/mol
• Exact Mass: 750.34
• IUPAC Name: 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium
• SMILES: Cc1ccc(-c2ccc(C3(c4ccc(-c5cc(-c6c7ccccc7cc[n+]6C)c(C)cc5F)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1cccc[n+]1C
• InChI: InChI=1S/C55H43FN2/c1-36-20-21-41(34-47(36)53-19-11-12-31-57(53)3)38-22-26-42(27-23-38)55(50-17-9-7-15-45(50)46-16-8-10-18-51(46)55)43-28-24-40(25-29-43)49-35-48(37(2)33-52(49)56)54-44-14-6-5-13-39(44)30-32-58(54)4/h5-35H,1-4H3/q+2
• InChIKey: FMDRMOWZLPSQIE-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 7.76 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.96
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium?

The IUPAC name of 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium (CID 123485818) is 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium is Cc1ccc(-c2ccc(C3(c4ccc(-c5cc(-c6c7ccccc7cc[n+]6C)c(C)cc5F)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1cccc[n+]1C.

What is the InChIKey of 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium?

The InChIKey is FMDRMOWZLPSQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43FN2/c1-36-20-21-41(34-47(36)53-19-11-12-31-57(53)3)38-22-26-42(27-23-38)55(50-17-9-7-15-45(50)46-16-8-10-18-51(46)55)43-28-24-40(25-29-43)49-35-48(37(2)33-52(49)56)54-44-14-6-5-13-39(44)30-32-58(54)4/h5-35H,1-4H3/q+2.

What are the key properties of 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium?

1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium has a molecular weight of 750.96 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123485818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).