6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol

C83H112N2O9S — CID 158016122

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol (PubChem CID 158016122) has the molecular formula C83H112N2O9S and a molecular weight of 1313.88 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol.

Molecular Properties

• Compound Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol
• PubChem CID: 158016122
• Molecular Formula: C83H112N2O9S
• Molecular Weight: 1313.88 g/mol
• Exact Mass: 1312.81
• IUPAC Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol
• SMILES: CCC(C)(C#N)c1ccccc1.CCC(C)(O)c1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO
• InChI: InChI=1S/C16H17N.C16H16O.C12H14O.C12H14S.C11H13N.C10H14O.6CH4O/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;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;1-3-11(2,9-12)10-7-5-4-6-8-10;1-3-10(2,11)9-7-5-4-6-8-9;6*1-2/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;6*2H,1H3
• InChIKey: FFMGUKDZYUZQKH-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 207.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.88
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol?

The IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol (CID 158016122) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol.

What is the SMILES notation for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol?

The canonical SMILES for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol is CCC(C)(C#N)c1ccccc1.CCC(C)(O)c1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.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;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol?

The InChIKey is FFMGUKDZYUZQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C16H16O.C12H14O.C12H14S.C11H13N.C10H14O.6CH4O/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;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;1-3-11(2,9-12)10-7-5-4-6-8-10;1-3-10(2,11)9-7-5-4-6-8-9;6*1-2/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;6*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;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol?

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol has a molecular weight of 1313.88 g/mol, XLogP of 21.13, 12 rotatable bonds, 8 hydrogen bond donors, and 11 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;3-butan-2-yldibenzofuran;methanol;2-methyl-2-phenylbutanenitrile;2-phenylbutan-2-ol is sourced from PubChem (CID 158016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).