4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline

C23H21N — CID 158944729

IUPAC4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline
SMILESCCc1ccc2ccc3c(-c4cc(C)cc(C)c4)nccc3c2c1
InChIInChI=1S/C23H21N/c1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19/h5-14H,4H2,1-3H3
InChIKeyMNIDXLFLLBXEPJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.23
Rot. Bonds2

About 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline

4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline (PubChem CID 158944729) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline
PubChem CID158944729
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline
SMILESCCc1ccc2ccc3c(-c4cc(C)cc(C)c4)nccc3c2c1
InChIInChI=1S/C23H21N/c1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19/h5-14H,4H2,1-3H3
InChIKeyMNIDXLFLLBXEPJ-UHFFFAOYSA-N
XLogP6.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.23
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)-9-ethylbenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline (CID 158944729) is 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline is CCc1ccc2ccc3c(-c4cc(C)cc(C)c4)nccc3c2c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline?
The InChIKey is MNIDXLFLLBXEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19/h5-14H,4H2,1-3H3.
What are the key properties of 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline is sourced from PubChem (CID 158944729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).