2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

C36H29FNO+ — CID 169077060

About 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 169077060) has the molecular formula C36H29FNO+ and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
• PubChem CID: 169077060
• Molecular Formula: C36H29FNO+
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
• InChI: InChI=1S/C36H29FNO/c1-21(2)24-14-18-32(38(4)20-24)33-22(3)13-15-28-29-16-17-31(37)34(36(29)39-35(28)33)30-19-23-9-5-6-10-25(23)26-11-7-8-12-27(26)30/h5-21H,1-4H3/q+1
• InChIKey: HDRBGMPWZILBJH-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The IUPAC name of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 169077060) is 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5ccccc5c5ccccc45)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C.

What is the InChIKey of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The InChIKey is HDRBGMPWZILBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FNO/c1-21(2)24-14-18-32(38(4)20-24)33-22(3)13-15-28-29-16-17-31(37)34(36(29)39-35(28)33)30-19-23-9-5-6-10-25(23)26-11-7-8-12-27(26)30/h5-21H,1-4H3/q+1.

What are the key properties of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 510.63 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 169077060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).