1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate

C22H25BF4N2 — CID 131747832

IUPAC1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate
SMILESCCCCCC[n+]1ccn(-c2ccc3c(c2)Cc2ccccc2-3)c1.F[B-](F)(F)F
InChIInChI=1S/C22H25N2.BF4/c1-2-3-4-7-12-23-13-14-24(17-23)20-10-11-22-19(16-20)15-18-8-5-6-9-21(18)22;2-1(3,4)5/h5-6,8-11,13-14,16-17H,2-4,7,12,15H2,1H3;/q+1;-1
InChIKeyAEBFXOSKGMQVRM-UHFFFAOYSA-N
MW404.26 g/mol
LogP6.22
Rot. Bonds6

About 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate

1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate (PubChem CID 131747832) has the molecular formula C22H25BF4N2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate
PubChem CID131747832
Molecular FormulaC22H25BF4N2
Molecular Weight404.26 g/mol
Exact Mass404.20
IUPAC Name1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate
SMILESCCCCCC[n+]1ccn(-c2ccc3c(c2)Cc2ccccc2-3)c1.F[B-](F)(F)F
InChIInChI=1S/C22H25N2.BF4/c1-2-3-4-7-12-23-13-14-24(17-23)20-10-11-22-19(16-20)15-18-8-5-6-9-21(18)22;2-1(3,4)5/h5-6,8-11,13-14,16-17H,2-4,7,12,15H2,1H3;/q+1;-1
InChIKeyAEBFXOSKGMQVRM-UHFFFAOYSA-N
XLogP6.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
CID 102574086
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
9H-fluorene;henicosane
CID 174789372
1-decyl-3-[17-(3-decylimidazol-3-ium-1-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]imidazol-1-ium;bis(dibutyl phosphate)
CID 56956493
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate (CID 131747832) is 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate is CCCCCC[n+]1ccn(-c2ccc3c(c2)Cc2ccccc2-3)c1.F[B-](F)(F)F.
What is the InChIKey of 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate?
The InChIKey is AEBFXOSKGMQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2.BF4/c1-2-3-4-7-12-23-13-14-24(17-23)20-10-11-22-19(16-20)15-18-8-5-6-9-21(18)22;2-1(3,4)5/h5-6,8-11,13-14,16-17H,2-4,7,12,15H2,1H3;/q+1;-1.
What are the key properties of 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate?
1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate has a molecular weight of 404.26 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 131747832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).