tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C169H151F8NO23S8 — CID 159706390

About tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159706390) has the molecular formula C169H151F8NO23S8 and a molecular weight of 2972.57 g/mol. Its IUPAC name is tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 159706390
• Molecular Formula: C169H151F8NO23S8
• Molecular Weight: 2972.57 g/mol
• Exact Mass: 2969.83
• IUPAC Name: tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCC3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCC2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCC2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SCCS2
• InChI: InChI=1S/2C20H17F3O3.C20H20O3.2C19H17FO3.3C18H16O2S2.C17H15NO2S2/c21-20(22,23)16-5-1-3-14(11-16)17(24)8-9-18(25)15-7-6-13-4-2-10-26-19(13)12-15;21-20(22,23)16-6-2-1-5-15(16)18(25)10-9-17(24)14-8-7-13-4-3-11-26-19(13)12-14;1-14-4-6-15(7-5-14)18(21)10-11-19(22)17-9-8-16-3-2-12-23-20(16)13-17;20-16-5-1-3-14(11-16)17(21)8-9-18(22)15-7-6-13-4-2-10-23-19(13)12-15;20-16-6-2-1-5-15(16)18(22)10-9-17(21)14-8-7-13-4-3-11-23-19(13)12-14;3*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16/h1,3,5-7,11-12H,2,4,8-10H2;1-2,5-8,12H,3-4,9-11H2;4-9,13H,2-3,10-12H2,1H3;1,3,5-7,11-12H,2,4,8-10H2;1-2,5-8,12H,3-4,9-11H2;3*1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2
• InChIKey: MYGPSSLUJOSPPY-UHFFFAOYSA-N
• XLogP: 40.23
• TPSA: 366.30 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2972.57
LogP ≤ 5	40.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159706390) is tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCC3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCC2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCC2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SCCS2.

What is the InChIKey of tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is MYGPSSLUJOSPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3O3.C20H20O3.2C19H17FO3.3C18H16O2S2.C17H15NO2S2/c21-20(22,23)16-5-1-3-14(11-16)17(24)8-9-18(25)15-7-6-13-4-2-10-26-19(13)12-15;21-20(22,23)16-6-2-1-5-15(16)18(25)10-9-17(24)14-8-7-13-4-3-11-26-19(13)12-14;1-14-4-6-15(7-5-14)18(21)10-11-19(22)17-9-8-16-3-2-12-23-20(16)13-17;20-16-5-1-3-14(11-16)17(21)8-9-18(22)15-7-6-13-4-2-10-23-19(13)12-15;20-16-6-2-1-5-15(16)18(22)10-9-17(21)14-8-7-13-4-3-11-23-19(13)12-14;3*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16/h1,3,5-7,11-12H,2,4,8-10H2;1-2,5-8,12H,3-4,9-11H2;4-9,13H,2-3,10-12H2,1H3;1,3,5-7,11-12H,2,4,8-10H2;1-2,5-8,12H,3-4,9-11H2;3*1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2.

What are the key properties of tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2972.57 g/mol, XLogP of 40.23, 45 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159706390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).