6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C78H120ClF3N2O19S — CID 159295641

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 159295641) has the molecular formula C78H120ClF3N2O19S and a molecular weight of 1514.33 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

• Compound Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• PubChem CID: 159295641
• Molecular Formula: C78H120ClF3N2O19S
• Molecular Weight: 1514.33 g/mol
• Exact Mass: 1512.78
• IUPAC Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• SMILES: CCC(C)(C#N)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO.OO.OO.OO.OO.OO.OO
• InChI: InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.C11H13N.C10H13Cl.6CH4O.6H2O2/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-3-10(2,11)9-7-5-4-6-8-9;12*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;6*2H,1H3;6*1-2H
• InChIKey: LARJIVQOONKFCL-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 416.86 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.33
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 159295641) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

What is the SMILES notation for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The canonical SMILES for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is CCC(C)(C#N)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO.OO.OO.OO.OO.OO.OO.

What is the InChIKey of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The InChIKey is LARJIVQOONKFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.C11H13N.C10H13Cl.6CH4O.6H2O2/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-3-10(2,11)9-7-5-4-6-8-9;12*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;6*2H,1H3;6*1-2H.

What are the key properties of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 1514.33 g/mol, XLogP of 21.30, 12 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 159295641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).