[2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate

C49H43F3N8O4RuS5 — CID 153435203

About [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate

[2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate (PubChem CID 153435203) has the molecular formula C49H43F3N8O4RuS5 and a molecular weight of 1126.33 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate
• PubChem CID: 153435203
• Molecular Formula: C49H43F3N8O4RuS5
• Molecular Weight: 1126.33 g/mol
• Exact Mass: 1126.10
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)n1.CCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H25N3O4S3.C18H18F3N4S.CNS.Ru/c1-2-3-4-13-38-30-8-7-29(40-30)28-6-5-27(39-28)20-9-11-31-23(14-20)25-16-22(37-19-35)17-26(33-25)24-15-21(36-18-34)10-12-32-24;1-2-3-4-5-6-12-8-10-26-16(12)13-7-9-22-17(23-13)14-11-15(25-24-14)18(19,20)21;2-1-3;/h5-12,14-19H,2-4,13H2,1H3;7-11H,2-6H2,1H3;;/q;2*-1;+2
• InChIKey: XSOGXELJGWSTST-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 166.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.33
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate (CID 153435203) is [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)n1.CCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate?

The InChIKey is XSOGXELJGWSTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S3.C18H18F3N4S.CNS.Ru/c1-2-3-4-13-38-30-8-7-29(40-30)28-6-5-27(39-28)20-9-11-31-23(14-20)25-16-22(37-19-35)17-26(33-25)24-15-21(36-18-34)10-12-32-24;1-2-3-4-5-6-12-8-10-26-16(12)13-7-9-22-17(23-13)14-11-15(25-24-14)18(19,20)21;2-1-3;/h5-12,14-19H,2-4,13H2,1H3;7-11H,2-6H2,1H3;;/q;2*-1;+2.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate?

[2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate has a molecular weight of 1126.33 g/mol, XLogP of 14.04, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).