1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate

C22H16B2F12N4 — CID 10077042

About 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate

1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate (PubChem CID 10077042) has the molecular formula C22H16B2F12N4 and a molecular weight of 586.00 g/mol. Its IUPAC name is 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate.

Molecular Properties

• Compound Name: 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate
• PubChem CID: 10077042
• Molecular Formula: C22H16B2F12N4
• Molecular Weight: 586.00 g/mol
• Exact Mass: 586.14
• IUPAC Name: 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate
• SMILES: FC1(F)C([n+]2ccn(-c3ccccc3)c2)=C([n+]2ccn(-c3ccccc3)c2)C1(F)F.F[B-](F)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C22H16F4N4.2BF4/c23-21(24)19(29-13-11-27(15-29)17-7-3-1-4-8-17)20(22(21,25)26)30-14-12-28(16-30)18-9-5-2-6-10-18;2*2-1(3,4)5/h1-16H;;/q+2;2*-1
• InChIKey: HATRHLKEQYRBQV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.00
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate?

The IUPAC name of 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate (CID 10077042) is 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate.

What is the SMILES notation for 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate?

The canonical SMILES for 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate is FC1(F)C([n+]2ccn(-c3ccccc3)c2)=C([n+]2ccn(-c3ccccc3)c2)C1(F)F.F[B-](F)(F)F.F[B-](F)(F)F.

What is the InChIKey of 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate?

The InChIKey is HATRHLKEQYRBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4.2BF4/c23-21(24)19(29-13-11-27(15-29)17-7-3-1-4-8-17)20(22(21,25)26)30-14-12-28(16-30)18-9-5-2-6-10-18;2*2-1(3,4)5/h1-16H;;/q+2;2*-1.

What are the key properties of 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate?

1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate has a molecular weight of 586.00 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[3,3,4,4-tetrafluoro-2-(3-phenylimidazol-1-ium-1-yl)cyclobuten-1-yl]imidazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 10077042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).