2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate

C37H29F3N8O6RuS3 — CID 145155825

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155825) has the molecular formula C37H29F3N8O6RuS3 and a molecular weight of 935.95 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155825
• Molecular Formula: C37H29F3N8O6RuS3
• Molecular Weight: 935.95 g/mol
• Exact Mass: 936.04
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCSc1ccc(-c2ccc(-c3nc(C(F)(F)F)n[n-]3)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C18H18F3N4S2.C18H11N3O6.CNS.Ru/c1-2-3-4-5-10-26-15-9-8-14(27-15)12-6-7-13(22-11-12)16-23-17(25-24-16)18(19,20)21;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h6-9,11H,2-5,10H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: JQMKGOXJCZNVFB-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 225.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.95
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155825) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCSc1ccc(-c2ccc(-c3nc(C(F)(F)F)n[n-]3)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is JQMKGOXJCZNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N4S2.C18H11N3O6.CNS.Ru/c1-2-3-4-5-10-26-15-9-8-14(27-15)12-6-7-13(22-11-12)16-23-17(25-24-16)18(19,20)21;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h6-9,11H,2-5,10H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 935.95 g/mol, XLogP of 8.87, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylsulfanylthiophen-2-yl)-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).