4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium

C23H19FN+ — CID 123387981

IUPAC4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESC=Cc1cc(F)c(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C
InChIInChI=1S/C23H19FN/c1-4-16-14-22(24)15(2)13-21(16)23-20-10-9-17-7-5-6-8-18(17)19(20)11-12-25(23)3/h4-14H,1H2,2-3H3/q+1
InChIKeyPWQYOQFZIXXEGS-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.58
Rot. Bonds2

About 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium

4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium (PubChem CID 123387981) has the molecular formula C23H19FN+ and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
PubChem CID123387981
Molecular FormulaC23H19FN+
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESC=Cc1cc(F)c(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C
InChIInChI=1S/C23H19FN/c1-4-16-14-22(24)15(2)13-21(16)23-20-10-9-17-7-5-6-8-18(17)19(20)11-12-25(23)3/h4-14H,1H2,2-3H3/q+1
InChIKeyPWQYOQFZIXXEGS-UHFFFAOYSA-N
XLogP5.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.58
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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Related Compounds

4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
CID 123781652
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
CID 170210276
1-ethenyl-2-methylphenanthrene
CID 18927842
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
2,3-bis(ethenyl)phenanthrene
CID 144756778
1-ethenylpicene
CID 174294618
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium (CID 123387981) is 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium is C=Cc1cc(F)c(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C.
What is the InChIKey of 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The InChIKey is PWQYOQFZIXXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN/c1-4-16-14-22(24)15(2)13-21(16)23-20-10-9-17-7-5-6-8-18(17)19(20)11-12-25(23)3/h4-14H,1H2,2-3H3/q+1.
What are the key properties of 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium has a molecular weight of 328.41 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 123387981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).