1-[(4-methylphenyl)methyl]-4-phenylisoquinoline

C23H19N — CID 135030635

IUPAC1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
SMILESCc1ccc(Cc2ncc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N/c1-17-11-13-18(14-12-17)15-23-21-10-6-5-9-20(21)22(16-24-23)19-7-3-2-4-8-19/h2-14,16H,15H2,1H3
InChIKeyDOUWJIBBAFZTKL-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.80
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline

1-[(4-methylphenyl)methyl]-4-phenylisoquinoline (PubChem CID 135030635) has the molecular formula C23H19N and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
PubChem CID135030635
Molecular FormulaC23H19N
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC Name1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
SMILESCc1ccc(Cc2ncc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N/c1-17-11-13-18(14-12-17)15-23-21-10-6-5-9-20(21)22(16-24-23)19-7-3-2-4-8-19/h2-14,16H,15H2,1H3
InChIKeyDOUWJIBBAFZTKL-UHFFFAOYSA-N
XLogP5.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline (CID 135030635) is 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline is Cc1ccc(Cc2ncc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline?
The InChIKey is DOUWJIBBAFZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N/c1-17-11-13-18(14-12-17)15-23-21-10-6-5-9-20(21)22(16-24-23)19-7-3-2-4-8-19/h2-14,16H,15H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline?
1-[(4-methylphenyl)methyl]-4-phenylisoquinoline has a molecular weight of 309.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-phenylisoquinoline is sourced from PubChem (CID 135030635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).