4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline

C26H27N — CID 156787409

IUPAC4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(CC(C)(C)C)ccc23)c1
InChIInChI=1S/C26H27N/c1-17-12-18(2)14-21(13-17)25-24-9-7-20-15-19(16-26(3,4)5)6-8-22(20)23(24)10-11-27-25/h6-15H,16H2,1-5H3
InChIKeyIEFZNHSLKGIIMJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP7.26
Rot. Bonds2

About 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline

4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline (PubChem CID 156787409) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
PubChem CID156787409
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c2ccc2cc(CC(C)(C)C)ccc23)c1
InChIInChI=1S/C26H27N/c1-17-12-18(2)14-21(13-17)25-24-9-7-20-15-19(16-26(3,4)5)6-8-22(20)23(24)10-11-27-25/h6-15H,16H2,1-5H3
InChIKeyIEFZNHSLKGIIMJ-UHFFFAOYSA-N
XLogP7.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 57.26
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-(2,2-dimethylpropyl)benzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline (CID 156787409) is 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline is Cc1cc(C)cc(-c2nccc3c2ccc2cc(CC(C)(C)C)ccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline?
The InChIKey is IEFZNHSLKGIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-17-12-18(2)14-21(13-17)25-24-9-7-20-15-19(16-26(3,4)5)6-8-22(20)23(24)10-11-27-25/h6-15H,16H2,1-5H3.
What are the key properties of 4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline has a molecular weight of 353.51 g/mol, XLogP of 7.26, 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)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline is sourced from PubChem (CID 156787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).