4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C64H70F3N7O6RuS3 — CID 153435311

About 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435311) has the molecular formula C64H70F3N7O6RuS3 and a molecular weight of 1287.57 g/mol. Its IUPAC name is 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435311
• Molecular Formula: C64H70F3N7O6RuS3
• Molecular Weight: 1287.57 g/mol
• Exact Mass: 1287.35
• IUPAC Name: 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C32H29N3O4S2.C31H41F3N3O2.CNS.Ru/c1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;1-3-5-7-9-11-13-20-38-27-16-15-17-28(39-21-14-12-10-8-6-4-2)30(27)24-18-19-35-25(22-24)26-23-29(37-36-26)31(32,33)34;2-1-3;/h8-20H,3-7H2,1-2H3;15-19,22-23H,3-14,20-21H2,1-2H3;;/q;2*-1;+2
• InChIKey: YCKIPLCGDVYHDX-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 171.91 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.57
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435311) is 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is YCKIPLCGDVYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S2.C31H41F3N3O2.CNS.Ru/c1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;1-3-5-7-9-11-13-20-38-27-16-15-17-28(39-21-14-12-10-8-6-4-2)30(27)24-18-19-35-25(22-24)26-23-29(37-36-26)31(32,33)34;2-1-3;/h8-20H,3-7H2,1-2H3;15-19,22-23H,3-14,20-21H2,1-2H3;;/q;2*-1;+2.

What are the key properties of 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1287.57 g/mol, XLogP of 18.09, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).