6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate

C109H150N2O5S2 — CID 157142963

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate (PubChem CID 157142963) has the molecular formula C109H150N2O5S2 and a molecular weight of 1632.54 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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate.

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate
• PubChem CID: 157142963
• Molecular Formula: C109H150N2O5S2
• Molecular Weight: 1632.54 g/mol
• Exact Mass: 1631.10
• IUPAC Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate
• SMILES: CC.CC.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CCC(C)c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C16H17N.C16H16O.C16H16S.C12H16O2.C12H14O.C12H14S.C11H15NO.7C2H6/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;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;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;1-3-9(2)11(13)12-10-7-5-4-6-8-10;7*1-2/h4-11,17H,3H2,1-2H3;2*4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;2*4-9H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,12,13);7*1-2H3
• InChIKey: AKJSXHZGUSBMEW-UHFFFAOYSA-N
• XLogP: 36.75
• TPSA: 97.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1632.54
LogP ≤ 5	36.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', '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;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate?

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate (CID 157142963) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate.

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate?

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate is CC.CC.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CCC(C)c1cccc2c1sc1ccccc12.

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate?

The InChIKey is AKJSXHZGUSBMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C16H16O.C16H16S.C12H16O2.C12H14O.C12H14S.C11H15NO.7C2H6/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;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;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;1-3-9(2)11(13)12-10-7-5-4-6-8-10;7*1-2/h4-11,17H,3H2,1-2H3;2*4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;2*4-9H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,12,13);7*1-2H3.

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;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate?

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate has a molecular weight of 1632.54 g/mol, XLogP of 36.75, 16 rotatable bonds, 2 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;3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).