6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C105H156Cl2F3NO6S — CID 157381335

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 157381335) has the molecular formula C105H156Cl2F3NO6S and a molecular weight of 1688.37 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• PubChem CID: 157381335
• Molecular Formula: C105H156Cl2F3NO6S
• Molecular Weight: 1688.37 g/mol
• Exact Mass: 1686.10
• IUPAC Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• SMILES: CC.CC.CC.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO
• InChI: InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.3C11H16.C10H12Cl2.3C2H6.5CH4O/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;3*1-4-11(2,3)10-8-6-5-7-9-10;1-3-7(2)8-4-5-9(11)10(12)6-8;8*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;3*5-9H,4H2,1-3H3;4-7H,3H2,1-2H3;3*1-2H3;5*2H,1H3
• InChIKey: BKXNQVUOXGYSFN-UHFFFAOYSA-N
• XLogP: 32.86
• TPSA: 130.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.37
LogP ≤ 5	32.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 157381335) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is CC.CC.CC.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.

What is the InChIKey of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The InChIKey is BKXNQVUOXGYSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.3C11H16.C10H12Cl2.3C2H6.5CH4O/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;3*1-4-11(2,3)10-8-6-5-7-9-10;1-3-7(2)8-4-5-9(11)10(12)6-8;8*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;3*5-9H,4H2,1-3H3;4-7H,3H2,1-2H3;3*1-2H3;5*2H,1H3.

What are the key properties of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 1688.37 g/mol, XLogP of 32.86, 16 rotatable bonds, 6 hydrogen bond donors, and 7 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;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 157381335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).