8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline

C26H27N — CID 159294940

IUPAC8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3ccc4cc(C(C)(C)C)ccc4c23)c1
InChIInChI=1S/C26H27N/c1-16-11-17(2)13-20(12-16)25-24-22(18(3)15-27-25)9-7-19-14-21(26(4,5)6)8-10-23(19)24/h7-15H,1-6H3
InChIKeyCYTNVZLCMAVMKD-UHFFFAOYSA-N
MW353.51 g/mol
LogP7.28
Rot. Bonds1

About 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline

8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline (PubChem CID 159294940) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
PubChem CID159294940
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3ccc4cc(C(C)(C)C)ccc4c23)c1
InChIInChI=1S/C26H27N/c1-16-11-17(2)13-20(12-16)25-24-22(18(3)15-27-25)9-7-19-14-21(26(4,5)6)8-10-23(19)24/h7-15H,1-6H3
InChIKeyCYTNVZLCMAVMKD-UHFFFAOYSA-N
XLogP7.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 57.28
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 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The IUPAC name of 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline (CID 159294940) is 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline.
What is the SMILES notation for 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The canonical SMILES for 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline is Cc1cc(C)cc(-c2ncc(C)c3ccc4cc(C(C)(C)C)ccc4c23)c1.
What is the InChIKey of 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The InChIKey is CYTNVZLCMAVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-16-11-17(2)13-20(12-16)25-24-22(18(3)15-27-25)9-7-19-14-21(26(4,5)6)8-10-23(19)24/h7-15H,1-6H3.
What are the key properties of 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline has a molecular weight of 353.51 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline is sourced from PubChem (CID 159294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).