tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate

C147H92F12N28O30Ru4S7 — CID 159631351

About tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate

tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate (PubChem CID 159631351) has the molecular formula C147H92F12N28O30Ru4S7 and a molecular weight of 3587.24 g/mol. Its IUPAC name is tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate.

Molecular Properties

• Compound Name: tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate
• PubChem CID: 159631351
• Molecular Formula: C147H92F12N28O30Ru4S7
• Molecular Weight: 3587.24 g/mol
• Exact Mass: 3588.06
• IUPAC Name: tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate
• SMILES: Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)c[n-]3)nc2)o1.Cc1oc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c(C)c1C.Cc1sc(-c2sc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)c3c2OCCO3)c2c1OCCO2.FC(F)(F)c1cc(-c2ccc(-c3ccc(-c4ccccn4)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/C22H15F3N3O4S2.C18H10F3N4S.4C18H11N3O6.C16H13F3N3O.C15H10F3N2O.4CNS.4Ru/c1-10-15-16(30-5-4-29-15)20(33-10)21-18-17(31-6-7-32-18)19(34-21)11-2-3-12(26-9-11)13-8-14(28-27-13)22(23,24)25;19-18(20,21)17-9-14(24-25-17)12-5-4-11(10-23-12)15-6-7-16(26-15)13-3-1-2-8-22-13;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;1-8-9(2)15(23-10(8)3)11-4-5-12(20-7-11)13-6-14(22-21-13)16(17,18)19;1-9-2-5-14(21-9)10-3-4-12(19-7-10)13-6-11(8-20-13)15(16,17)18;4*2-1-3;;;;/h2-3,8-9H,4-7H2,1H3;1-10H;4*1-10H,(H,24,25);4-7H,1-3H3;2-8H,1H3;;;;;;;;/q2*-1;;;;;6*-1;4*+2
• InChIKey: MPDZWRYFXDAWNJ-UHFFFAOYSA-N
• XLogP: 29.46
• TPSA: 826.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 53
• Rotatable Bonds: 38
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3587.24
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	53

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 tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate?

The IUPAC name of tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate (CID 159631351) is tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate.

What is the SMILES notation for tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate?

The canonical SMILES for tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate is Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)c[n-]3)nc2)o1.Cc1oc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c(C)c1C.Cc1sc(-c2sc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)c3c2OCCO3)c2c1OCCO2.FC(F)(F)c1cc(-c2ccc(-c3ccc(-c4ccccn4)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 tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate?

The InChIKey is MPDZWRYFXDAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N3O4S2.C18H10F3N4S.4C18H11N3O6.C16H13F3N3O.C15H10F3N2O.4CNS.4Ru/c1-10-15-16(30-5-4-29-15)20(33-10)21-18-17(31-6-7-32-18)19(34-21)11-2-3-12(26-9-11)13-8-14(28-27-13)22(23,24)25;19-18(20,21)17-9-14(24-25-17)12-5-4-11(10-23-12)15-6-7-16(26-15)13-3-1-2-8-22-13;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;1-8-9(2)15(23-10(8)3)11-4-5-12(20-7-11)13-6-14(22-21-13)16(17,18)19;1-9-2-5-14(21-9)10-3-4-12(19-7-10)13-6-11(8-20-13)15(16,17)18;4*2-1-3;;;;/h2-3,8-9H,4-7H2,1H3;1-10H;4*1-10H,(H,24,25);4-7H,1-3H3;2-8H,1H3;;;;;;;;/q2*-1;;;;;6*-1;4*+2.

What are the key properties of tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate?

tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate has a molecular weight of 3587.24 g/mol, XLogP of 29.46, 38 rotatable bonds, 4 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;5-(5-methylfuran-2-yl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;5-(5-pyridin-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-5-(3,4,5-trimethylfuran-2-yl)pyridine;tetraisothiocyanate is sourced from PubChem (CID 159631351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).