[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)

C52H34F6N8O5RuS4 — CID 153435257

About [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)

[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) (PubChem CID 153435257) has the molecular formula C52H34F6N8O5RuS4 and a molecular weight of 1194.22 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+).

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
• PubChem CID: 153435257
• Molecular Formula: C52H34F6N8O5RuS4
• Molecular Weight: 1194.22 g/mol
• Exact Mass: 1194.05
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
• SMILES: CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6oc7ccsc7c6s5)s4)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C29H15N3O5S3.C23H19F6N5S.Ru/c33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)25-1-2-26(39-25)27-13-24-29(40-27)28-23(37-24)5-8-38-28;1-2-3-4-5-6-13-7-8-35-21(13)14-9-15(17-11-19(33-31-17)22(24,25)26)30-16(10-14)18-12-20(34-32-18)23(27,28)29;/h1-15H;7-12H,2-6H2,1H3;/q;-2;+2
• InChIKey: DUTRQQYXTIFRKK-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 171.28 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.22
LogP ≤ 5	14.70
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) (CID 153435257) is [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+).

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) is CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6oc7ccsc7c6s5)s4)ccn3)n2)c1.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)?

The InChIKey is DUTRQQYXTIFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N3O5S3.C23H19F6N5S.Ru/c33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)25-1-2-26(39-25)27-13-24-29(40-27)28-23(37-24)5-8-38-28;1-2-3-4-5-6-13-7-8-35-21(13)14-9-15(17-11-19(33-31-17)22(24,25)26)30-16(10-14)18-12-20(34-32-18)23(27,28)29;/h1-15H;7-12H,2-6H2,1H3;/q;-2;+2.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)?

[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) has a molecular weight of 1194.22 g/mol, XLogP of 14.70, 16 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-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) is sourced from PubChem (CID 153435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).