4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

C68H70BBrF6N4O2S2 — CID 158525554

IUPAC4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C31H29F3N2S.C19H18BrN.C18H23BF3NO2S/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)26-16-20(12-13-35-26)19-10-11-25-27(17-19)37-28(36-25)18-30(4,5)31(32,33)34;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17;1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h6-17H,18H2,1-5H3;4-12H,1-3H3;7-9H,10H2,1-6H3
InChIKeyHMSYYKODIOARAH-UHFFFAOYSA-N
MW1244.17 g/mol
LogP20.30
Rot. Bonds8

About 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole

4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (PubChem CID 158525554) has the molecular formula C68H70BBrF6N4O2S2 and a molecular weight of 1244.17 g/mol. Its IUPAC name is 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
PubChem CID158525554
Molecular FormulaC68H70BBrF6N4O2S2
Molecular Weight1244.17 g/mol
Exact Mass1242.41
IUPAC Name4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C31H29F3N2S.C19H18BrN.C18H23BF3NO2S/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)26-16-20(12-13-35-26)19-10-11-25-27(17-19)37-28(36-25)18-30(4,5)31(32,33)34;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17;1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h6-17H,18H2,1-5H3;4-12H,1-3H3;7-9H,10H2,1-6H3
InChIKeyHMSYYKODIOARAH-UHFFFAOYSA-N
XLogP20.30
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.17
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole (CID 158525554) is 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is CC(C)(C)c1cc(-c2cc(-c3ccc4nc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
The InChIKey is HMSYYKODIOARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2S.C19H18BrN.C18H23BF3NO2S/c1-29(2,3)24-15-22(14-21-8-6-7-9-23(21)24)26-16-20(12-13-35-26)19-10-11-25-27(17-19)37-28(36-25)18-30(4,5)31(32,33)34;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17;1-15(2,18(20,21)22)10-14-23-12-8-7-11(9-13(12)26-14)19-24-16(3,4)17(5,6)25-19/h6-17H,18H2,1-5H3;4-12H,1-3H3;7-9H,10H2,1-6H3.
What are the key properties of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole?
4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole has a molecular weight of 1244.17 g/mol, XLogP of 20.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 158525554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).