2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)

C157H252F4N9O23S13-9 — CID 157289497

IUPAC2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(-c2ccccc2)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1ccc2scnc2c1.CCCCCCCc1ncccn1.CCCCCCCc1ncncn1.CCCCCCCc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H24.C16H26O3.C15H21F3.C15H19FN2S.C15H25NO2S.C15H20S.C14H19NS.C11H18N2.C10H17N3.9C3H8O2S/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-14-17-18-15(19-14)12-8-10-13(16)11-9-12;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-8-11-12-9-7-10-13-11;1-2-3-4-5-6-7-10-12-8-11-9-13-10;9*1-3(2)6(4)5/h6,8-9,11-16H,2-5,7,10H2,1H3;11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;7,9-10H,2-6,8H2,1H3;8-9H,2-7H2,1H3;9*3H,1-2H3,(H,4,5)/p-9
InChIKeyYKQVSFCAAVWCID-UHFFFAOYSA-E
MW3126.65 g/mol
LogP42.17
Rot. Bonds71

About 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)

2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) (PubChem CID 157289497) has the molecular formula C157H252F4N9O23S13-9 and a molecular weight of 3126.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate).

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)
PubChem CID157289497
Molecular FormulaC157H252F4N9O23S13-9
Molecular Weight3126.65 g/mol
Exact Mass3123.52
IUPAC Name2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(-c2ccccc2)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1ccc2scnc2c1.CCCCCCCc1ncccn1.CCCCCCCc1ncncn1.CCCCCCCc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H24.C16H26O3.C15H21F3.C15H19FN2S.C15H25NO2S.C15H20S.C14H19NS.C11H18N2.C10H17N3.9C3H8O2S/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-14-17-18-15(19-14)12-8-10-13(16)11-9-12;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-8-11-12-9-7-10-13-11;1-2-3-4-5-6-7-10-12-8-11-9-13-10;9*1-3(2)6(4)5/h6,8-9,11-16H,2-5,7,10H2,1H3;11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;7,9-10H,2-6,8H2,1H3;8-9H,2-7H2,1H3;9*3H,1-2H3,(H,4,5)/p-9
InChIKeyYKQVSFCAAVWCID-UHFFFAOYSA-E
XLogP42.17
TPSA552.14 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds71
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003126.65
LogP ≤ 542.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)?
The IUPAC name of 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) (CID 157289497) is 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate).
What is the SMILES notation for 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)?
The canonical SMILES for 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(-c2ccccc2)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1ccc2scnc2c1.CCCCCCCc1ncccn1.CCCCCCCc1ncncn1.CCCCCCCc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)?
The InChIKey is YKQVSFCAAVWCID-UHFFFAOYSA-E. The full InChI is InChI=1S/C19H24.C16H26O3.C15H21F3.C15H19FN2S.C15H25NO2S.C15H20S.C14H19NS.C11H18N2.C10H17N3.9C3H8O2S/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-14-17-18-15(19-14)12-8-10-13(16)11-9-12;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-8-11-12-9-7-10-13-11;1-2-3-4-5-6-7-10-12-8-11-9-13-10;9*1-3(2)6(4)5/h6,8-9,11-16H,2-5,7,10H2,1H3;11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;8-11H,2-7H2,1H3;7,9-10H,2-6,8H2,1H3;8-9H,2-7H2,1H3;9*3H,1-2H3,(H,4,5)/p-9.
What are the key properties of 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate)?
2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) has a molecular weight of 3126.65 g/mol, XLogP of 42.17, 71 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-heptyl-4-phenylbenzene;2-heptylpyrimidine;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;4-nonylbenzenesulfonamide;nonakis(propane-2-sulfinate) is sourced from PubChem (CID 157289497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).