5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate

C157H106F13N29O24Ru4S8 — CID 157180542

About 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate

5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate (PubChem CID 157180542) has the molecular formula C157H106F13N29O24Ru4S8 and a molecular weight of 3690.54 g/mol. Its IUPAC name is 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate.

Molecular Properties

• Compound Name: 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate
• PubChem CID: 157180542
• Molecular Formula: C157H106F13N29O24Ru4S8
• Molecular Weight: 3690.54 g/mol
• Exact Mass: 3691.17
• IUPAC Name: 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate
• SMILES: CCCCc1ccc(-c2ccc(-c3cc(-c4c(F)c(F)c(F)c(F)c4F)n[n-]3)nc2)s1.CCCCc1ccc(-c2ccc(-c3nc(-c4cc(C)cc(C(F)(F)F)c4)n[n-]3)nc2)s1.Cc1cc(C)c(-c2ccc(-c3cc(-c4cc(F)c(F)c(F)c4F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(C)(C)F)n[n-]3)nc2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/C23H20F3N4S.C22H15F5N3S.C20H12F4N3S.4C18H11N3O6.C16H15FN3S.4CNS.4Ru/c1-3-4-5-18-7-9-20(31-18)15-6-8-19(27-13-15)22-28-21(29-30-22)16-10-14(2)11-17(12-16)23(24,25)26;1-2-3-4-12-6-8-16(31-12)11-5-7-13(28-10-11)14-9-15(30-29-14)17-18(23)20(25)22(27)21(26)19(17)24;1-9-5-10(2)28-20(9)11-3-4-14(25-8-11)16-7-15(26-27-16)12-6-13(21)18(23)19(24)17(12)22;4*22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;1-10-4-7-14(21-10)11-5-6-12(18-9-11)13-8-15(20-19-13)16(2,3)17;4*2-1-3;;;;/h6-13H,3-5H2,1-2H3;5-10H,2-4H2,1H3;3-8H,1-2H3;4*1-10H,(H,24,25);4-9H,1-3H3;;;;;;;;/q3*-1;;;;;5*-1;4*+2
• InChIKey: AONDSBWZOGEKIU-UHFFFAOYSA-N
• XLogP: 33.63
• TPSA: 775.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 49
• Rotatable Bonds: 46
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3690.54
LogP ≤ 5	33.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

The IUPAC name of 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate (CID 157180542) is 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate.

What is the SMILES notation for 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

The canonical SMILES for 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate is CCCCc1ccc(-c2ccc(-c3cc(-c4c(F)c(F)c(F)c(F)c4F)n[n-]3)nc2)s1.CCCCc1ccc(-c2ccc(-c3nc(-c4cc(C)cc(C(F)(F)F)c4)n[n-]3)nc2)s1.Cc1cc(C)c(-c2ccc(-c3cc(-c4cc(F)c(F)c(F)c4F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(C)(C)F)n[n-]3)nc2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].

What is the InChIKey of 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

The InChIKey is AONDSBWZOGEKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N4S.C22H15F5N3S.C20H12F4N3S.4C18H11N3O6.C16H15FN3S.4CNS.4Ru/c1-3-4-5-18-7-9-20(31-18)15-6-8-19(27-13-15)22-28-21(29-30-22)16-10-14(2)11-17(12-16)23(24,25)26;1-2-3-4-12-6-8-16(31-12)11-5-7-13(28-10-11)14-9-15(30-29-14)17-18(23)20(25)22(27)21(26)19(17)24;1-9-5-10(2)28-20(9)11-3-4-14(25-8-11)16-7-15(26-27-16)12-6-13(21)18(23)19(24)17(12)22;4*22-9-26-12-2-4-20-15(6-12)17-8-13(27-10-23)7-16(21-17)14-5-11(18(24)25)1-3-19-14;1-10-4-7-14(21-10)11-5-6-12(18-9-11)13-8-15(20-19-13)16(2,3)17;4*2-1-3;;;;/h6-13H,3-5H2,1-2H3;5-10H,2-4H2,1H3;3-8H,1-2H3;4*1-10H,(H,24,25);4-9H,1-3H3;;;;;;;;/q3*-1;;;;;5*-1;4*+2.

What are the key properties of 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate has a molecular weight of 3690.54 g/mol, XLogP of 33.63, 46 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-butylthiophen-2-yl)-2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;5-(5-butylthiophen-2-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-id-5-yl]pyridine;5-(3,5-dimethylthiophen-2-yl)-2-[3-(2,3,4,5-tetrafluorophenyl)pyrazol-1-id-5-yl]pyridine;2-[3-(2-fluoropropan-2-yl)pyrazol-1-id-5-yl]-5-(5-methylthiophen-2-yl)pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate is sourced from PubChem (CID 157180542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).