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

C99H78Cs8N8O19S2 — CID 158945048

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

octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate (PubChem CID 158945048) has the molecular formula C99H78Cs8N8O19S2 and a molecular weight of 2811.12 g/mol. Its IUPAC name is octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate.

Molecular Properties

• Compound Name: octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate
• PubChem CID: 158945048
• Molecular Formula: C99H78Cs8N8O19S2
• Molecular Weight: 2811.12 g/mol
• Exact Mass: 2809.73
• IUPAC Name: octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate
• 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.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• InChI: InChI=1S/C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.C7H8N2O2.C6H7N3O2.8Cs/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);;;;;;;;/q;;;;;;;;8*+1/p-8
• InChIKey: JKSHCEMRHCWQNQ-UHFFFAOYSA-F
• XLogP: -12.75
• TPSA: 462.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2811.12
LogP ≤ 5	-12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate (CID 158945048) is octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate.

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

The canonical SMILES for octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate 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.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].

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

The InChIKey is JKSHCEMRHCWQNQ-UHFFFAOYSA-F. The full InChI is InChI=1S/C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.C7H8N2O2.C6H7N3O2.8Cs/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);;;;;;;;/q;;;;;;;;8*+1/p-8.

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

octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate has a molecular weight of 2811.12 g/mol, XLogP of -12.75, 8 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for octacesium;4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate;3,7-dimethyldibenzofuran-2-carboxylate;3,7-dimethyldibenzothiophene-2-carboxylate;2,7-dimethyl-9H-fluorene-3-carboxylate;2,7-dimethyl-9-oxofluorene-3-carboxylate;2,8-dimethyl-10H-phenoxazine-3-carboxylate;3,6-dimethylpyrazine-2-carboxylate;4,6-dimethyl-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 158945048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).