1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline

C23H20FN — CID 171576459

IUPAC1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(F)c4cc(C)c(C)cc4c23)c1
InChIInChI=1S/C23H20FN/c1-13-7-14(2)9-18(8-13)23-22-17(5-6-25-23)12-21(24)19-10-15(3)16(4)11-20(19)22/h5-12H,1-4H3
InChIKeyCEMKFTATNMIVLA-UHFFFAOYSA-N
MW329.42 g/mol
LogP6.43
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline

1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline (PubChem CID 171576459) has the molecular formula C23H20FN and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline
PubChem CID171576459
Molecular FormulaC23H20FN
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(F)c4cc(C)c(C)cc4c23)c1
InChIInChI=1S/C23H20FN/c1-13-7-14(2)9-18(8-13)23-22-17(5-6-25-23)12-21(24)19-10-15(3)16(4)11-20(19)22/h5-12H,1-4H3
InChIKeyCEMKFTATNMIVLA-UHFFFAOYSA-N
XLogP6.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
CID 155162146
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline
CID 158883026
4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
CID 154589488
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
CID 163592988
2-(3,5-dimethylphenyl)-4-fluoropyrimidine
CID 164652234
1-bromo-6-fluorobenzo[h]isoquinoline
CID 155149462
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
CID 155277503
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline (CID 171576459) is 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline is Cc1cc(C)cc(-c2nccc3cc(F)c4cc(C)c(C)cc4c23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline?
The InChIKey is CEMKFTATNMIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN/c1-13-7-14(2)9-18(8-13)23-22-17(5-6-25-23)12-21(24)19-10-15(3)16(4)11-20(19)22/h5-12H,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline?
1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline has a molecular weight of 329.42 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline is sourced from PubChem (CID 171576459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).