6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

C40H33FNO+ — CID 164849483

About 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (PubChem CID 164849483) has the molecular formula C40H33FNO+ and a molecular weight of 562.71 g/mol. Its IUPAC name is 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• PubChem CID: 164849483
• Molecular Formula: C40H33FNO+
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.25
• IUPAC Name: 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• SMILES: Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2cc[n+]1C
• InChI: InChI=1S/C40H33FNO/c1-25-15-17-33-34-19-20-35(41)37(31-14-8-13-28(24-31)26-9-4-3-5-10-26)40(34)43-39(33)36(25)38-32-18-16-29(27-11-6-7-12-27)23-30(32)21-22-42(38)2/h3-5,8-10,13-24,27H,6-7,11-12H2,1-2H3/q+1
• InChIKey: GWIXHROBCNRYNO-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The IUPAC name of 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (CID 164849483) is 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2cc[n+]1C.

What is the InChIKey of 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The InChIKey is GWIXHROBCNRYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FNO/c1-25-15-17-33-34-19-20-35(41)37(31-14-8-13-28(24-31)26-9-4-3-5-10-26)40(34)43-39(33)36(25)38-32-18-16-29(27-11-6-7-12-27)23-30(32)21-22-42(38)2/h3-5,8-10,13-24,27H,6-7,11-12H2,1-2H3/q+1.

What are the key properties of 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium has a molecular weight of 562.71 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 164849483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).