FMP-9

C₂₂H₁₇F₄NO₃S — CID 156761866

About FMP-9

FMP-9 (PubChem CID 156761866) has the molecular formula C₂₂H₁₇F₄NO₃S and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: FMP-9
• PubChem CID: 156761866
• Molecular Formula: C₂₂H₁₇F₄NO₃S
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.09
• IUPAC Name: 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate
• SMILES: CC[n+]1ccc(-c2c3ccccc3cc3ccccc23)cc1F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C21H17FN.CHF3O3S/c1-2-23-12-11-17(14-20(23)22)21-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)21;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: JHOWPOVMROLWGI-UHFFFAOYSA-M
• XLogP: 5.16
• TPSA: 61.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of FMP-9?

The IUPAC name of FMP-9 (CID 156761866) is 4-anthracen-9-yl-1-ethyl-2-fluoropyridin-1-ium;trifluoromethanesulfonate.

What is the SMILES notation for FMP-9?

The canonical SMILES for FMP-9 is CC[n+]1ccc(-c2c3ccccc3cc3ccccc23)cc1F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of FMP-9?

The InChIKey is JHOWPOVMROLWGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17FN.CHF3O3S/c1-2-23-12-11-17(14-20(23)22)21-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)21;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of FMP-9?

FMP-9 has a molecular weight of 451.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for FMP-9 is sourced from PubChem (CID 156761866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156761866 — identifiers, structure, computed properties (public domain)

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