5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine

C94H124N12O4S — CID 159853360

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine (PubChem CID 159853360) has the molecular formula C94H124N12O4S and a molecular weight of 1518.17 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine
• PubChem CID: 159853360
• Molecular Formula: C94H124N12O4S
• Molecular Weight: 1518.17 g/mol
• Exact Mass: 1516.96
• IUPAC Name: 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cccnc2n1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2scnc2n1.c1cnc2c(c1)CCO2.c1cnc2ccncc2c1.c1cnc2nccnc2c1
• InChI: InChI=1S/2C12H14N2.C12H16O.C11H14O2.C10H12N2S.C8H6N2.C7H5N3.C7H7NO.3C5H12/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-7-6-9-5-4-8-13-11(9)14-10;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-5-4-7-9(12-8)11-6-13-7;1-2-7-6-9-5-3-8(7)10-4-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-3-5-9-7(6)8-4-1;3*1-5(2,3)4/h2*4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;1-6H;1-5H;1-2,4H,3,5H2;3*1-4H3
• InChIKey: NQFJXRYXDWFKTO-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 191.60 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.17
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine?

The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine (CID 159853360) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine.

What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine?

The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cccnc2n1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2scnc2n1.c1cnc2c(c1)CCO2.c1cnc2ccncc2c1.c1cnc2nccnc2c1.

What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine?

The InChIKey is NQFJXRYXDWFKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2.C12H16O.C11H14O2.C10H12N2S.C8H6N2.C7H5N3.C7H7NO.3C5H12/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-7-6-9-5-4-8-13-11(9)14-10;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-5-4-7-9(12-8)11-6-13-7;1-2-7-6-9-5-3-8(7)10-4-1;1-2-6-7(9-3-1)10-5-4-8-6;1-2-6-3-5-9-7(6)8-4-1;3*1-5(2,3)4/h2*4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;1-6H;1-5H;1-2,4H,3,5H2;3*1-4H3.

What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine?

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine has a molecular weight of 1518.17 g/mol, XLogP of 24.30, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine is sourced from PubChem (CID 159853360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).