4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid

C99H86N8O19S2 — CID 158439441

About 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid

4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid (PubChem CID 158439441) has the molecular formula C99H86N8O19S2 and a molecular weight of 1755.95 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
• PubChem CID: 158439441
• Molecular Formula: C99H86N8O19S2
• Molecular Weight: 1755.95 g/mol
• Exact Mass: 1754.55
• IUPAC Name: 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c(C)c2nsnc12.Cc1ccc2c(c1)C(=O)c1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)Nc1cc(C)c(C(=O)O)cc1O2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)O)cc12.Cc1ccc2c(c1)sc1cc(C)c(C(=O)O)cc12.Cc1cnc(C)c(C(=O)O)n1.Cc1nc(C)nc(C(=O)O)n1
• InChI: InChI=1S/C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.C7H8N2O2.C6H7N3O2/c1-8-3-4-10-12-7-11(16(18)19)9(2)6-14(12)15(17)13(10)5-8;1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-13-11(5-8)16-12-6-9(2)10(15(17)18)7-14(12)19-13;2*1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;1-4-3-8-5(2)6(9-4)7(10)11;1-3-7-4(2)9-5(8-3)6(10)11/h3-7H,1-2H3,(H,18,19);3-6,8H,7H2,1-2H3,(H,17,18);3-7,16H,1-2H3,(H,17,18);2*3-7H,1-2H3,(H,16,17);3H,1-2H3,(H,12,13);3H,1-2H3,(H,10,11);1-2H3,(H,10,11)
• InChIKey: HCQALQHAUHWCPC-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 440.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1755.95
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid (CID 158439441) is 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid.

What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid is Cc1cc(C(=O)O)c(C)c2nsnc12.Cc1ccc2c(c1)C(=O)c1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)Cc1cc(C)c(C(=O)O)cc1-2.Cc1ccc2c(c1)Nc1cc(C)c(C(=O)O)cc1O2.Cc1ccc2c(c1)oc1cc(C)c(C(=O)O)cc12.Cc1ccc2c(c1)sc1cc(C)c(C(=O)O)cc12.Cc1cnc(C)c(C(=O)O)n1.Cc1nc(C)nc(C(=O)O)n1.

What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

The InChIKey is HCQALQHAUHWCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.C7H8N2O2.C6H7N3O2/c1-8-3-4-10-12-7-11(16(18)19)9(2)6-14(12)15(17)13(10)5-8;1-9-3-4-13-11(5-9)7-12-6-10(2)14(16(17)18)8-15(12)13;1-8-3-4-13-11(5-8)16-12-6-9(2)10(15(17)18)7-14(12)19-13;2*1-8-3-4-10-12-7-11(15(16)17)9(2)6-14(12)18-13(10)5-8;1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;1-4-3-8-5(2)6(9-4)7(10)11;1-3-7-4(2)9-5(8-3)6(10)11/h3-7H,1-2H3,(H,18,19);3-6,8H,7H2,1-2H3,(H,17,18);3-7,16H,1-2H3,(H,17,18);2*3-7H,1-2H3,(H,16,17);3H,1-2H3,(H,12,13);3H,1-2H3,(H,10,11);1-2H3,(H,10,11).

What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid?

4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid has a molecular weight of 1755.95 g/mol, XLogP of 21.89, 8 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylic acid;3,7-dimethyldibenzofuran-2-carboxylic acid;3,7-dimethyldibenzothiophene-2-carboxylic acid;2,7-dimethyl-9H-fluorene-3-carboxylic acid;2,7-dimethyl-9-oxofluorene-3-carboxylic acid;2,8-dimethyl-10H-phenoxazine-3-carboxylic acid;3,6-dimethylpyrazine-2-carboxylic acid;4,6-dimethyl-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 158439441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).