[2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate

C149H112F9N21O13Ru3S8 — CID 157228826

About [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate

[2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate (PubChem CID 157228826) has the molecular formula C149H112F9N21O13Ru3S8 and a molecular weight of 3135.40 g/mol. Its IUPAC name is [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate
• PubChem CID: 157228826
• Molecular Formula: C149H112F9N21O13Ru3S8
• Molecular Weight: 3135.40 g/mol
• Exact Mass: 3135.35
• IUPAC Name: [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5ccccc5s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5c(c4)oc4ccccc45)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5c(c4)sc4ccccc45)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/C31H19N3O5.C31H19N3O4S.C27H17N3O4S.3C19H19F3N3S.3CNS.3Ru/c2*35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-13-21(9-11-32-26)6-5-20-7-8-25-24-3-1-2-4-30(24)39-31(25)14-20;31-16-33-20-8-10-29-24(13-20)26-15-21(34-17-32)14-25(30-26)23-11-18(7-9-28-23)5-6-22-12-19-3-1-2-4-27(19)35-22;3*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;3*2-1-3;;;/h2*1-19H;1-17H;3*7-12H,2-6H2,1H3;;;;;;/q;;;6*-1;3*+2/b3*6-5+
• InChIKey: ATWHJIUPEIZIEP-OFTGDICMSA-N
• XLogP: 38.70
• TPSA: 473.49 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3135.40
LogP ≤ 5	38.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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 [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate?

The IUPAC name of [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate (CID 157228826) is [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate.

What is the SMILES notation for [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate?

The canonical SMILES for [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5ccccc5s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5c(c4)oc4ccccc45)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5c(c4)sc4ccccc45)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].

What is the InChIKey of [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate?

The InChIKey is ATWHJIUPEIZIEP-OFTGDICMSA-N. The full InChI is InChI=1S/C31H19N3O5.C31H19N3O4S.C27H17N3O4S.3C19H19F3N3S.3CNS.3Ru/c2*35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-13-21(9-11-32-26)6-5-20-7-8-25-24-3-1-2-4-30(24)39-31(25)14-20;31-16-33-20-8-10-29-24(13-20)26-15-21(34-17-32)14-25(30-26)23-11-18(7-9-28-23)5-6-22-12-19-3-1-2-4-27(19)35-22;3*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;3*2-1-3;;;/h2*1-19H;1-17H;3*7-12H,2-6H2,1H3;;;;;;/q;;;6*-1;3*+2/b3*6-5+;;;;;;;;;.

What are the key properties of [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate?

[2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate has a molecular weight of 3135.40 g/mol, XLogP of 38.70, 45 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzofuran-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[2-[6-[4-[(E)-2-dibenzothiophen-3-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;tris(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 157228826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).