tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate

C133H83F12N29O25Ru4S9 — CID 160855731

About tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate

tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate (PubChem CID 160855731) has the molecular formula C133H83F12N29O25Ru4S9 and a molecular weight of 3408.16 g/mol. Its IUPAC name is tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate.

Molecular Properties

• Compound Name: tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate
• PubChem CID: 160855731
• Molecular Formula: C133H83F12N29O25Ru4S9
• Molecular Weight: 3408.16 g/mol
• Exact Mass: 3408.96
• IUPAC Name: tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate
• SMILES: CCCOc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)s1.CSc1ccc(-c2ccc(-c3nc(C(F)(F)F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)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/4C18H11N3O6.C16H13F3N3OS.2C14H9F3N3S.C13H8F3N4S2.4CNS.4Ru/c4*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;1-2-7-23-15-6-5-13(24-15)10-3-4-11(20-9-10)12-8-14(22-21-12)16(17,18)19;2*1-8-2-5-12(21-8)9-3-4-10(18-7-9)11-6-13(20-19-11)14(15,16)17;1-21-10-5-4-9(22-10)7-2-3-8(17-6-7)11-18-12(20-19-11)13(14,15)16;4*2-1-3;;;;/h4*1-10H,(H,24,25);3-6,8-9H,2,7H2,1H3;2*2-7H,1H3;2-6H,1H3;;;;;;;;/q;;;;8*-1;4*+2
• InChIKey: SJVBKCWUEXIECA-UHFFFAOYSA-N
• XLogP: 27.44
• TPSA: 785.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 51
• Rotatable Bonds: 40
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3408.16
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	51

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-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate?

The IUPAC name of tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate (CID 160855731) is tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate.

What is the SMILES notation for tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate?

The canonical SMILES for tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate is CCCOc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)s1.CSc1ccc(-c2ccc(-c3nc(C(F)(F)F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)s1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)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 tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate?

The InChIKey is SJVBKCWUEXIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H11N3O6.C16H13F3N3OS.2C14H9F3N3S.C13H8F3N4S2.4CNS.4Ru/c4*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;1-2-7-23-15-6-5-13(24-15)10-3-4-11(20-9-10)12-8-14(22-21-12)16(17,18)19;2*1-8-2-5-12(21-8)9-3-4-10(18-7-9)11-6-13(20-19-11)14(15,16)17;1-21-10-5-4-9(22-10)7-2-3-8(17-6-7)11-18-12(20-19-11)13(14,15)16;4*2-1-3;;;;/h4*1-10H,(H,24,25);3-6,8-9H,2,7H2,1H3;2*2-7H,1H3;2-6H,1H3;;;;;;;;/q;;;;8*-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-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate?

tetrakis(2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid);5-(5-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate has a molecular weight of 3408.16 g/mol, XLogP of 27.44, 40 rotatable bonds, 4 hydrogen bond donors, and 51 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-methylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(ruthenium(2+));tetraisothiocyanate is sourced from PubChem (CID 160855731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).