tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione

C132H115NO20S4 — CID 159301440

About tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione

tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 159301440) has the molecular formula C132H115NO20S4 and a molecular weight of 2163.63 g/mol. Its IUPAC name is tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione
• PubChem CID: 159301440
• Molecular Formula: C132H115NO20S4
• Molecular Weight: 2163.63 g/mol
• Exact Mass: 2161.69
• IUPAC Name: tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2csc3ccccc23)cc1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.O=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17NO2.C19H18O5.4C19H16O2S.C18H16O5/c1-13-6-8-14(9-7-13)18(21)10-11-19(22)16-12-20-17-5-3-2-4-15(16)17;1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;3*1-13-5-4-6-14(11-13)17(20)9-10-18(21)16-12-22-19-8-3-2-7-15(16)19;1-13-6-8-14(9-7-13)17(20)10-11-18(21)16-12-22-19-5-3-2-4-15(16)19;19-14(6-7-16(21)13-3-1-2-4-15(13)20)12-5-8-17-18(11-12)23-10-9-22-17/h2-9,12,20H,10-11H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;3*2-8,11-12H,9-10H2,1H3;2-9,12H,10-11H2,1H3;1-5,8,11,20H,6-7,9-10H2
• InChIKey: LBJRCCYAABAHRH-UHFFFAOYSA-N
• XLogP: 30.87
• TPSA: 321.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.63
LogP ≤ 5	30.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione?

The IUPAC name of tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione (CID 159301440) is tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione.

What is the SMILES notation for tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione?

The canonical SMILES for tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2c[nH]c3ccccc23)cc1.Cc1ccc(C(=O)CCC(=O)c2csc3ccccc23)cc1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.Cc1cccc(C(=O)CCC(=O)c2csc3ccccc23)c1.O=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)OCCO2.

What is the InChIKey of tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione?

The InChIKey is LBJRCCYAABAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2.C19H18O5.4C19H16O2S.C18H16O5/c1-13-6-8-14(9-7-13)18(21)10-11-19(22)16-12-20-17-5-3-2-4-15(16)17;1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;3*1-13-5-4-6-14(11-13)17(20)9-10-18(21)16-12-22-19-8-3-2-7-15(16)19;1-13-6-8-14(9-7-13)17(20)10-11-18(21)16-12-22-19-5-3-2-4-15(16)19;19-14(6-7-16(21)13-3-1-2-4-15(13)20)12-5-8-17-18(11-12)23-10-9-22-17/h2-9,12,20H,10-11H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;3*2-8,11-12H,9-10H2,1H3;2-9,12H,10-11H2,1H3;1-5,8,11,20H,6-7,9-10H2.

What are the key properties of tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione?

tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 2163.63 g/mol, XLogP of 30.87, 36 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(1-benzothiophen-3-yl)-4-(3-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-hydroxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 159301440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).