4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline

C23H21N — CID 159366512

IUPAC4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(C)c(C)cc23)c1
InChIInChI=1S/C23H21N/c1-14-9-15(2)11-19(10-14)23-21-6-5-18-12-16(3)17(4)13-22(18)20(21)7-8-24-23/h5-13H,1-4H3
InChIKeyHVKPFIVJJQTTJW-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.29
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline

4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline (PubChem CID 159366512) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
PubChem CID159366512
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(C)c(C)cc23)c1
InChIInChI=1S/C23H21N/c1-14-9-15(2)11-19(10-14)23-21-6-5-18-12-16(3)17(4)13-22(18)20(21)7-8-24-23/h5-13H,1-4H3
InChIKeyHVKPFIVJJQTTJW-UHFFFAOYSA-N
XLogP6.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.29
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)-8,9-dimethylbenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline (CID 159366512) is 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline is Cc1cc(C)cc(-c2nccc3c2ccc2cc(C)c(C)cc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline?
The InChIKey is HVKPFIVJJQTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-14-9-15(2)11-19(10-14)23-21-6-5-18-12-16(3)17(4)13-22(18)20(21)7-8-24-23/h5-13H,1-4H3.
What are the key properties of 4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 6.29, 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)-8,9-dimethylbenzo[f]isoquinoline is sourced from PubChem (CID 159366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).