anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid

C115H101ClF3N9O16 — CID 158204003

About anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid

anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid (PubChem CID 158204003) has the molecular formula C115H101ClF3N9O16 and a molecular weight of 1957.57 g/mol. Its IUPAC name is anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 158204003
• Molecular Formula: C115H101ClF3N9O16
• Molecular Weight: 1957.57 g/mol
• Exact Mass: 1955.70
• IUPAC Name: anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(O)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(Oc4nccc5ccccc45)cc3C)n(C)c2=O)cc1OC.COc1ccccc1.Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C.Clc1nccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H29N3O5.C22H19N3O3.C22H24N2O5.C17H4.C9H6ClN.C7H8O.C4H6.C2HF3O2.CH4/c1-19-16-23(39-29-25-9-7-6-8-22(25)14-15-32-29)11-12-24(19)28-20(2)30(35)34(31(36)33(28)3)18-21-10-13-26(37-4)27(17-21)38-5;1-13-12-16(28-21-18-7-5-4-6-15(18)10-11-23-21)8-9-17(13)19-14(2)20(26)24-22(27)25(19)3;1-13-10-16(25)7-8-17(13)20-14(2)21(26)24(22(27)23(20)3)12-15-6-9-18(28-4)19(11-15)29-5;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;10-9-8-4-2-1-3-7(8)5-6-11-9;1-8-7-5-3-2-4-6-7;1-3-4-2;3-2(4,5)1(6)7;/h6-17H,18H2,1-5H3;4-12H,1-3H3,(H,24,26,27);6-11,25H,12H2,1-5H3;1H,2H3;1-6H;2-6H,1H3;1-2H3;(H,6,7);1H4
• InChIKey: YXQGQHGVNQNGEX-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 303.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.57
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid (CID 158204003) is anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid is C.C#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(O)cc3C)n(C)c2=O)cc1OC.COc1ccc(Cn2c(=O)c(C)c(-c3ccc(Oc4nccc5ccccc45)cc3C)n(C)c2=O)cc1OC.COc1ccccc1.Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C.Clc1nccc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid?

The InChIKey is YXQGQHGVNQNGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5.C22H19N3O3.C22H24N2O5.C17H4.C9H6ClN.C7H8O.C4H6.C2HF3O2.CH4/c1-19-16-23(39-29-25-9-7-6-8-22(25)14-15-32-29)11-12-24(19)28-20(2)30(35)34(31(36)33(28)3)18-21-10-13-26(37-4)27(17-21)38-5;1-13-12-16(28-21-18-7-5-4-6-15(18)10-11-23-21)8-9-17(13)19-14(2)20(26)24-22(27)25(19)3;1-13-10-16(25)7-8-17(13)20-14(2)21(26)24(22(27)23(20)3)12-15-6-9-18(28-4)19(11-15)29-5;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;10-9-8-4-2-1-3-7(8)5-6-11-9;1-8-7-5-3-2-4-6-7;1-3-4-2;3-2(4,5)1(6)7;/h6-17H,18H2,1-5H3;4-12H,1-3H3,(H,24,26,27);6-11,25H,12H2,1-5H3;1H,2H3;1-6H;2-6H,1H3;1-2H3;(H,6,7);1H4.

What are the key properties of anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid?

anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1957.57 g/mol, XLogP of 19.08, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;but-2-yne;1-chloroisoquinoline;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;3-[(3,4-dimethoxyphenyl)methyl]-6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;heptadeca-1,3,5,7,9,11,13,15-octayne;6-(4-isoquinolin-1-yloxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4-dione;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158204003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).