tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate

C119H92F6N22O13Ru3S10 — CID 158661078

About tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate

tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate (PubChem CID 158661078) has the molecular formula C119H92F6N22O13Ru3S10 and a molecular weight of 2776.05 g/mol. Its IUPAC name is tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate.

Molecular Properties

• Compound Name: tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate
• PubChem CID: 158661078
• Molecular Formula: C119H92F6N22O13Ru3S10
• Molecular Weight: 2776.05 g/mol
• Exact Mass: 2776.15
• IUPAC Name: tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate
• SMILES: CCCCCCCOc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCCSc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/3C25H15N3O4S2.C16H19F3N3O.C16H19F3N3S.C9H9N4.3CNS.3Ru/c3*29-14-31-17-6-8-27-20(11-17)22-13-18(32-15-30)12-21(28-22)19-10-16(5-7-26-19)23-3-4-25(34-23)24-2-1-9-33-24;2*1-2-3-4-5-6-9-23-12-7-8-20-13(10-12)14-11-15(22-21-14)16(17,18)19;1-6-3-4-10-8(5-6)9-11-7(2)12-13-9;3*2-1-3;;;/h3*1-15H;2*7-8,10-11H,2-6,9H2,1H3;3-5H,1-2H3;;;;;;/q;;;6*-1;3*+2
• InChIKey: ICTOSRKWBVTRQY-UHFFFAOYSA-N
• XLogP: 29.93
• TPSA: 482.47 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2776.05
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate?

The IUPAC name of tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate (CID 158661078) is tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate.

What is the SMILES notation for tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate?

The canonical SMILES for tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate is CCCCCCCOc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCCSc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].

What is the InChIKey of tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate?

The InChIKey is ICTOSRKWBVTRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H15N3O4S2.C16H19F3N3O.C16H19F3N3S.C9H9N4.3CNS.3Ru/c3*29-14-31-17-6-8-27-20(11-17)22-13-18(32-15-30)12-21(28-22)19-10-16(5-7-26-19)23-3-4-25(34-23)24-2-1-9-33-24;2*1-2-3-4-5-6-9-23-12-7-8-20-13(10-12)14-11-15(22-21-14)16(17,18)19;1-6-3-4-10-8(5-6)9-11-7(2)12-13-9;3*2-1-3;;;/h3*1-15H;2*7-8,10-11H,2-6,9H2,1H3;3-5H,1-2H3;;;;;;/q;;;6*-1;3*+2.

What are the key properties of tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate?

tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate has a molecular weight of 2776.05 g/mol, XLogP of 29.93, 41 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tris([2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);4-heptoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;tris(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 158661078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).