4-(2,6-dioctoxyphenyl)-2,6-bis[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+)

C67H70F6N8O6RuS2 — CID 153435273

About 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)

4-(2,6-dioctoxyphenyl)-2,6-bis[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+) (PubChem CID 153435273) has the molecular formula C67H70F6N8O6RuS2 and a molecular weight of 1362.54 g/mol. Its IUPAC name is 4-(2,6-dioctoxyphenyl)-2,6-bis[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+).

Molecular Properties

• Compound Name: 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)
• PubChem CID: 153435273
• Molecular Formula: C67H70F6N8O6RuS2
• Molecular Weight: 1362.54 g/mol
• Exact Mass: 1362.38
• IUPAC Name: 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)
• SMILES: CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-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.[Ru+2]
• InChI: InChI=1S/C35H41F6N5O2.C32H29N3O4S2.Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-25(27-22-31(45-43-27)34(36,37)38)42-26(21-24)28-23-32(46-44-28)35(39,40)41;1-3-4-5-6-7-23-14-21(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;/h15-17,20-23H,3-14,18-19H2,1-2H3;8-20H,3-7H2,1-2H3;/q-2;;+2
• InChIKey: UXAANRFAXSEAMQ-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 176.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.54
LogP ≤ 5	18.46
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)?

The IUPAC name of 4-(2,6-dioctoxyphenyl)-2,6-bis[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+) (CID 153435273) is 4-(2,6-dioctoxyphenyl)-2,6-bis[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+).

What is the SMILES notation for 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)?

The canonical SMILES for 4-(2,6-dioctoxyphenyl)-2,6-bis[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+) is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-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.[Ru+2].

What is the InChIKey of 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)?

The InChIKey is UXAANRFAXSEAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F6N5O2.C32H29N3O4S2.Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-25(27-22-31(45-43-27)34(36,37)38)42-26(21-24)28-23-32(46-44-28)35(39,40)41;1-3-4-5-6-7-23-14-21(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;/h15-17,20-23H,3-14,18-19H2,1-2H3;8-20H,3-7H2,1-2H3;/q-2;;+2.

What are the key properties of 4-(2,6-dioctoxyphenyl)-2,6-bis[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+)?

4-(2,6-dioctoxyphenyl)-2,6-bis[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+) has a molecular weight of 1362.54 g/mol, XLogP of 18.46, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dioctoxyphenyl)-2,6-bis[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+) is sourced from PubChem (CID 153435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).