4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C56H52F3N7O8RuS4 — CID 153435208

About 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435208) has the molecular formula C56H52F3N7O8RuS4 and a molecular weight of 1237.40 g/mol. Its IUPAC name is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435208
• Molecular Formula: C56H52F3N7O8RuS4
• Molecular Weight: 1237.40 g/mol
• Exact Mass: 1237.18
• IUPAC Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCCO5)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H21N3O8S2.C25H31F3N3S.CNS.Ru/c34-15-40-18-3-5-32-21(11-18)23-13-19(41-16-35)12-22(33-23)20-10-17(2-4-31-20)28-26-27(38-7-1-6-37-26)30(43-28)29-25-24(14-42-29)36-8-9-39-25;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h2-5,10-16H,1,6-9H2;13-17H,3-12H2,1-2H3;;/q;2*-1;+2
• InChIKey: IVQRXSKIWLYBEN-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 190.37 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.40
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435208) is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCCO5)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is IVQRXSKIWLYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O8S2.C25H31F3N3S.CNS.Ru/c34-15-40-18-3-5-32-21(11-18)23-13-19(41-16-35)12-22(33-23)20-10-17(2-4-31-20)28-26-27(38-7-1-6-37-26)30(43-28)29-25-24(14-42-29)36-8-9-39-25;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h2-5,10-16H,1,6-9H2;13-17H,3-12H2,1-2H3;;/q;2*-1;+2.

What are the key properties of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1237.40 g/mol, XLogP of 14.42, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[6-[4-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).