6-bromo-2,4-ditert-butylquinoline

C17H22BrN — CID 153459061

IUPAC6-bromo-2,4-ditert-butylquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(Br)ccc2n1
InChIInChI=1S/C17H22BrN/c1-16(2,3)13-10-15(17(4,5)6)19-14-8-7-11(18)9-12(13)14/h7-10H,1-6H3
InChIKeyXISDQBQWHFPYKW-UHFFFAOYSA-N
MW320.27 g/mol
LogP5.59
Rot. Bonds

About 6-bromo-2,4-ditert-butylquinoline

6-bromo-2,4-ditert-butylquinoline (PubChem CID 153459061) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is 6-bromo-2,4-ditert-butylquinoline.

Molecular Properties

Compound Name6-bromo-2,4-ditert-butylquinoline
PubChem CID153459061
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name6-bromo-2,4-ditert-butylquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc(Br)ccc2n1
InChIInChI=1S/C17H22BrN/c1-16(2,3)13-10-15(17(4,5)6)19-14-8-7-11(18)9-12(13)14/h7-10H,1-6H3
InChIKeyXISDQBQWHFPYKW-UHFFFAOYSA-N
XLogP5.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.27
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,4-ditert-butylquinoline?
The IUPAC name of 6-bromo-2,4-ditert-butylquinoline (CID 153459061) is 6-bromo-2,4-ditert-butylquinoline.
What is the SMILES notation for 6-bromo-2,4-ditert-butylquinoline?
The canonical SMILES for 6-bromo-2,4-ditert-butylquinoline is CC(C)(C)c1cc(C(C)(C)C)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2,4-ditert-butylquinoline?
The InChIKey is XISDQBQWHFPYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN/c1-16(2,3)13-10-15(17(4,5)6)19-14-8-7-11(18)9-12(13)14/h7-10H,1-6H3.
What are the key properties of 6-bromo-2,4-ditert-butylquinoline?
6-bromo-2,4-ditert-butylquinoline has a molecular weight of 320.27 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,4-ditert-butylquinoline is sourced from PubChem (CID 153459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).