4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline

C23H27N — CID 167106571

IUPAC4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline
SMILESCC(C)(C)c1ccc(-c2ncc(C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H27N/c1-22(2,3)17-13-11-16(12-14-17)21-19-10-8-7-9-18(19)20(15-24-21)23(4,5)6/h7-15H,1-6H3
InChIKeyPETYFMHLBOECNH-UHFFFAOYSA-N
MW317.48 g/mol
LogP6.50
Rot. Bonds1

About 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline

4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline (PubChem CID 167106571) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline
PubChem CID167106571
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline
SMILESCC(C)(C)c1ccc(-c2ncc(C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H27N/c1-22(2,3)17-13-11-16(12-14-17)21-19-10-8-7-9-18(19)20(15-24-21)23(4,5)6/h7-15H,1-6H3
InChIKeyPETYFMHLBOECNH-UHFFFAOYSA-N
XLogP6.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline?
The IUPAC name of 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline (CID 167106571) is 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline is CC(C)(C)c1ccc(-c2ncc(C(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline?
The InChIKey is PETYFMHLBOECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N/c1-22(2,3)17-13-11-16(12-14-17)21-19-10-8-7-9-18(19)20(15-24-21)23(4,5)6/h7-15H,1-6H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline?
4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline has a molecular weight of 317.48 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butylphenyl)isoquinoline is sourced from PubChem (CID 167106571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).