5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate

C164H116F12N30O24Ru4S7 — CID 159068151

About 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate

5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate (PubChem CID 159068151) has the molecular formula C164H116F12N30O24Ru4S7 and a molecular weight of 3747.64 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate
• PubChem CID: 159068151
• Molecular Formula: C164H116F12N30O24Ru4S7
• Molecular Weight: 3747.64 g/mol
• Exact Mass: 3748.28
• IUPAC Name: 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate
• SMILES: CCCCC(CC)Cc1ccc(-c2ccc(-c3[n-]nc(C(F)(F)F)c3C)nc2)s1.CCCCN(C1=CC=C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)C1)c1ccccc1.FC(F)(F)c1cc(-c2ccc(-c3cc4ccccc4s3)cn2)[n-]n1.FC(F)(F)c1cc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)cn2)[n-]n1.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/C25H16F3N4S.C24H22F3N4.C22H25F3N3S.4C18H11N3O6.C17H9F3N3S.4CNS.4Ru/c26-25(27,28)23-15-21(30-31-23)20-12-11-17(16-29-20)22-13-14-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-2-3-13-31(19-7-5-4-6-8-19)20-11-9-17(14-20)18-10-12-21(28-16-18)22-15-23(30-29-22)24(25,26)27;1-4-6-7-15(5-2)12-17-9-11-19(29-17)16-8-10-18(26-13-16)20-14(3)21(28-27-20)22(23,24)25;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;18-17(19,20)16-8-13(22-23-16)12-6-5-11(9-21-12)15-7-10-3-1-2-4-14(10)24-15;4*2-1-3;;;;/h1-16H;4-12,15-16H,2-3,13-14H2,1H3;8-11,13,15H,4-7,12H2,1-3H3;4*1-10H,(H,24,25);1-9H;;;;;;;;/q3*-1;;;;;5*-1;4*+2
• InChIKey: JZHVJVNDOKEUEZ-UHFFFAOYSA-N
• XLogP: 35.85
• TPSA: 769.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 49
• Rotatable Bonds: 50
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3747.64
LogP ≤ 5	35.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate (CID 159068151) is 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate is CCCCC(CC)Cc1ccc(-c2ccc(-c3[n-]nc(C(F)(F)F)c3C)nc2)s1.CCCCN(C1=CC=C(c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)C1)c1ccccc1.FC(F)(F)c1cc(-c2ccc(-c3cc4ccccc4s3)cn2)[n-]n1.FC(F)(F)c1cc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)cn2)[n-]n1.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-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

The InChIKey is JZHVJVNDOKEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N4S.C24H22F3N4.C22H25F3N3S.4C18H11N3O6.C17H9F3N3S.4CNS.4Ru/c26-25(27,28)23-15-21(30-31-23)20-12-11-17(16-29-20)22-13-14-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-2-3-13-31(19-7-5-4-6-8-19)20-11-9-17(14-20)18-10-12-21(28-16-18)22-15-23(30-29-22)24(25,26)27;1-4-6-7-15(5-2)12-17-9-11-19(29-17)16-8-10-18(26-13-16)20-14(3)21(28-27-20)22(23,24)25;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;18-17(19,20)16-8-13(22-23-16)12-6-5-11(9-21-12)15-7-10-3-1-2-4-14(10)24-15;4*2-1-3;;;;/h1-16H;4-12,15-16H,2-3,13-14H2,1H3;8-11,13,15H,4-7,12H2,1-3H3;4*1-10H,(H,24,25);1-9H;;;;;;;;/q3*-1;;;;;5*-1;4*+2.

What are the key properties of 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));tetraisothiocyanate?

5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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 3747.64 g/mol, XLogP of 35.85, 50 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;5-[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-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 159068151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).