8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde

C40H40BBrN2O6S — CID 90852352

IUPAC8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
SMILESCC(C)(C)c1cc(Br)c2ncccc2c1.CC(C)(c1cc(-c2cccc(C=O)c2)c2ncccc2c1)S(C)(=O)=O.O=Cc1cccc(B(O)O)c1
InChIInChI=1S/C20H19NO3S.C13H14BrN.C7H7BO3/c1-20(2,25(3,23)24)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22;1-13(2,3)10-7-9-5-4-6-15-12(9)11(14)8-10;9-5-6-2-1-3-7(4-6)8(10)11/h4-13H,1-3H3;4-8H,1-3H3;1-5,10-11H
InChIKeyOJXQVHKOLFQKFG-UHFFFAOYSA-N
MW767.55 g/mol
LogP7.47
Rot. Bonds6

About 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde

8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde (PubChem CID 90852352) has the molecular formula C40H40BBrN2O6S and a molecular weight of 767.55 g/mol. Its IUPAC name is 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde.

Molecular Properties

Compound Name8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
PubChem CID90852352
Molecular FormulaC40H40BBrN2O6S
Molecular Weight767.55 g/mol
Exact Mass766.19
IUPAC Name8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
SMILESCC(C)(C)c1cc(Br)c2ncccc2c1.CC(C)(c1cc(-c2cccc(C=O)c2)c2ncccc2c1)S(C)(=O)=O.O=Cc1cccc(B(O)O)c1
InChIInChI=1S/C20H19NO3S.C13H14BrN.C7H7BO3/c1-20(2,25(3,23)24)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22;1-13(2,3)10-7-9-5-4-6-15-12(9)11(14)8-10;9-5-6-2-1-3-7(4-6)8(10)11/h4-13H,1-3H3;4-8H,1-3H3;1-5,10-11H
InChIKeyOJXQVHKOLFQKFG-UHFFFAOYSA-N
XLogP7.47
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.55
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-carbaldehyde
CID 10071304
N-[2-bromo-4-(pyridine-4-carbonyl)phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
CID 21865560
N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
CID 21865568
N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
CID 58759780
N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
CID 68891841
3-Bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
CID 87634130
3-[3-[8-(2-Methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]benzaldehyde
CID 87801609
N-[2-bromo-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-1-ium-8-yl]benzamide
CID 142806111
N-[2-bromo-4-[(2-oxo-1H-pyridin-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
CID 145789202
2-Bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid
CID 157157898
2-Bromo-4-methylaniline;2-methylphenanthridine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157785141
8-Bromo-6-(2-methylsulfonylpropan-2-yl)quinoline;(3-formylphenyl)boronic acid;methane;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
CID 159319270

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The IUPAC name of 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde (CID 90852352) is 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde.
What is the SMILES notation for 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The canonical SMILES for 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde is CC(C)(C)c1cc(Br)c2ncccc2c1.CC(C)(c1cc(-c2cccc(C=O)c2)c2ncccc2c1)S(C)(=O)=O.O=Cc1cccc(B(O)O)c1.
What is the InChIKey of 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde?
The InChIKey is OJXQVHKOLFQKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S.C13H14BrN.C7H7BO3/c1-20(2,25(3,23)24)17-11-16-8-5-9-21-19(16)18(12-17)15-7-4-6-14(10-15)13-22;1-13(2,3)10-7-9-5-4-6-15-12(9)11(14)8-10;9-5-6-2-1-3-7(4-6)8(10)11/h4-13H,1-3H3;4-8H,1-3H3;1-5,10-11H.
What are the key properties of 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde?
8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde has a molecular weight of 767.55 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde is sourced from PubChem (CID 90852352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).