diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)

C66H76F6N8O8RuS2 — CID 139142022

About diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)

diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+) (PubChem CID 139142022) has the molecular formula C66H76F6N8O8RuS2 and a molecular weight of 1388.57 g/mol. Its IUPAC name is diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+).

Molecular Properties

• Compound Name: diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
• PubChem CID: 139142022
• Molecular Formula: C66H76F6N8O8RuS2
• Molecular Weight: 1388.57 g/mol
• Exact Mass: 1388.42
• IUPAC Name: diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
• SMILES: CCCCCC.CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCOC(=O)c1cnc(-c2cc(C(=O)OCC)c(C(=O)OCC)cn2)cc1C(=O)OCC.[Ru+2]
• InChI: InChI=1S/C22H24N2O8.2C19H19F3N3S.C6H14.Ru/c1-5-29-19(25)13-9-17(23-11-15(13)21(27)31-7-3)18-10-14(20(26)30-6-2)16(12-24-18)22(28)32-8-4;2*1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;1-3-5-6-4-2;/h9-12H,5-8H2,1-4H3;2*7-12H,2-6H2,1H3;3-6H2,1-2H3;/q;2*-1;;+2
• InChIKey: ZJJKCRBFABWUBK-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 210.74 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.57
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)?

The IUPAC name of diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+) (CID 139142022) is diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+).

What is the SMILES notation for diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)?

The canonical SMILES for diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+) is CCCCCC.CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCOC(=O)c1cnc(-c2cc(C(=O)OCC)c(C(=O)OCC)cn2)cc1C(=O)OCC.[Ru+2].

What is the InChIKey of diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)?

The InChIKey is ZJJKCRBFABWUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8.2C19H19F3N3S.C6H14.Ru/c1-5-29-19(25)13-9-17(23-11-15(13)21(27)31-7-3)18-10-14(20(26)30-6-2)16(12-24-18)22(28)32-8-4;2*1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;1-3-5-6-4-2;/h9-12H,5-8H2,1-4H3;2*7-12H,2-6H2,1H3;3-6H2,1-2H3;/q;2*-1;;+2.

What are the key properties of diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)?

diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+) has a molecular weight of 1388.57 g/mol, XLogP of 17.38, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+) is sourced from PubChem (CID 139142022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).