4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium

C22H19FN+ — CID 170210276

IUPAC4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1ccc(C)c(-c2c3ccc4ccc(F)cc4c3cc[n+]2C)c1
InChIInChI=1S/C22H19FN/c1-14-4-5-15(2)20(12-14)22-19-9-7-16-6-8-17(23)13-21(16)18(19)10-11-24(22)3/h4-13H,1-3H3/q+1
InChIKeyCFZSOCIXUIBPLV-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.24
Rot. Bonds1

About 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium

4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium (PubChem CID 170210276) has the molecular formula C22H19FN+ and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
PubChem CID170210276
Molecular FormulaC22H19FN+
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
SMILESCc1ccc(C)c(-c2c3ccc4ccc(F)cc4c3cc[n+]2C)c1
InChIInChI=1S/C22H19FN/c1-14-4-5-15(2)20(12-14)22-19-9-7-16-6-8-17(23)13-21(16)18(19)10-11-24(22)3/h4-13H,1-3H3/q+1
InChIKeyCFZSOCIXUIBPLV-UHFFFAOYSA-N
XLogP5.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium (CID 170210276) is 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium is Cc1ccc(C)c(-c2c3ccc4ccc(F)cc4c3cc[n+]2C)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium?
The InChIKey is CFZSOCIXUIBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN/c1-14-4-5-15(2)20(12-14)22-19-9-7-16-6-8-17(23)13-21(16)18(19)10-11-24(22)3/h4-13H,1-3H3/q+1.
What are the key properties of 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium?
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium has a molecular weight of 316.40 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 170210276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).