4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline

C23H18F3N — CID 154589558

IUPAC4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2c(C)cc(C(F)(F)F)cc23)c1
InChIInChI=1S/C23H18F3N/c1-13-8-14(2)10-16(9-13)22-20-5-4-18-15(3)11-17(23(24,25)26)12-21(18)19(20)6-7-27-22/h4-12H,1-3H3
InChIKeyGVODZEGXZGKKAK-UHFFFAOYSA-N
MW365.40 g/mol
LogP7.00
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline

4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline (PubChem CID 154589558) has the molecular formula C23H18F3N and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
PubChem CID154589558
Molecular FormulaC23H18F3N
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2c(C)cc(C(F)(F)F)cc23)c1
InChIInChI=1S/C23H18F3N/c1-13-8-14(2)10-16(9-13)22-20-5-4-18-15(3)11-17(23(24,25)26)12-21(18)19(20)6-7-27-22/h4-12H,1-3H3
InChIKeyGVODZEGXZGKKAK-UHFFFAOYSA-N
XLogP7.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline (CID 154589558) is 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline is Cc1cc(C)cc(-c2nccc3c2ccc2c(C)cc(C(F)(F)F)cc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline?
The InChIKey is GVODZEGXZGKKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N/c1-13-8-14(2)10-16(9-13)22-20-5-4-18-15(3)11-17(23(24,25)26)12-21(18)19(20)6-7-27-22/h4-12H,1-3H3.
What are the key properties of 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline has a molecular weight of 365.40 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline is sourced from PubChem (CID 154589558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).