heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

C107H83Cs7N4O17S2 — CID 158955270

IUPACheptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCc1cc(C(=O)[O-])c(C)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.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.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/C21H19NO2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-8-3-4-10-12-7-11(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;;;;;;;/h3-14H,1-2H3,(H,23,24);3-7H,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);;;;;;;/q;;;;;;;7*+1/p-7
InChIKeyJLXQTPQHIMQROZ-UHFFFAOYSA-G
MW2691.32 g/mol
LogP-3.93
Rot. Bonds10

About heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate

heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (PubChem CID 158955270) has the molecular formula C107H83Cs7N4O17S2 and a molecular weight of 2691.32 g/mol. Its IUPAC name is heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Nameheptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
PubChem CID158955270
Molecular FormulaC107H83Cs7N4O17S2
Molecular Weight2691.32 g/mol
Exact Mass2689.86
IUPAC Nameheptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
SMILESCc1cc(C(=O)[O-])c(C)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.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.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/C21H19NO2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-8-3-4-10-12-7-11(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;;;;;;;/h3-14H,1-2H3,(H,23,24);3-7H,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);;;;;;;/q;;;;;;;7*+1/p-7
InChIKeyJLXQTPQHIMQROZ-UHFFFAOYSA-G
XLogP-3.93
TPSA361.40 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002691.32
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate with MolForge

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Launch Full Analysis

Related Compounds

bromomethane;3-(dimethylamino)-2,7-dimethylfluoren-9-one;1-N,1-N-dimethyl-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;N,N,4,7-tetramethyl-2,1,3-benzothiadiazol-5-amine;N,N,3,7-tetramethyldibenzofuran-2-amine;N,N,3,7-tetramethyldibenzothiophen-2-amine;N,N,2,7-tetramethyl-9H-fluoren-3-amine;N,N,2,8-tetramethyl-10H-phenoxazin-3-amine
CID 157903953
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4,7-dimethyl-2,1,3-benzothiadiazole;2,7-dimethyl-9,9-dioctylfluorene;1,4-dimethylnaphthalene;2,5-dimethylthiophene;4-methyl-N-(4-methylphenyl)-N-phenylaniline;1-methyl-4-[(E)-prop-1-enyl]benzene;1,2,4-trimethyl-5-octoxybenzene;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene;2,3,7-trimethyl-6-octoxy-9,9-dioctylfluorene
CID 158766578
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
heptacesium;5,9-dimethyl-7H-benzo[c]fluorene-7-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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
CID 161295306

Frequently Asked Questions

What is the IUPAC name of heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The IUPAC name of heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate (CID 158955270) is heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate.
What is the SMILES notation for heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The canonical SMILES for heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is Cc1cc(C(=O)[O-])c(C)c2nsnc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(=O)[O-])cc2)cc1.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.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].
What is the InChIKey of heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
The InChIKey is JLXQTPQHIMQROZ-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H19NO2.C16H12O3.C16H14O2.C15H13NO3.C15H12O3.C15H12O2S.C9H8N2O2S.7Cs/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24;1-8-3-4-10-12-7-11(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;;;;;;;/h3-14H,1-2H3,(H,23,24);3-7H,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);;;;;;;/q;;;;;;;7*+1/p-7.
What are the key properties of heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate?
heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate has a molecular weight of 2691.32 g/mol, XLogP of -3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for heptacesium;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;4-(4-methyl-N-(4-methylphenyl)anilino)benzoate is sourced from PubChem (CID 158955270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).