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

C39H22F6N8O6RuS2 — CID 145155937

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

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155937) has the molecular formula C39H22F6N8O6RuS2 and a molecular weight of 977.85 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 145155937
• Molecular Formula: C39H22F6N8O6RuS2
• Molecular Weight: 977.85 g/mol
• Exact Mass: 978.01
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(-c2ccc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)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/C20H11F6N4S.C18H11N3O6.CNS.Ru/c1-10-2-5-16(31-10)11-3-4-15(27-9-11)18-28-17(29-30-18)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26;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;/h2-9H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
• InChIKey: ZHFHKHHZCBQPAA-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 225.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.85
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate (CID 145155937) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)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;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is ZHFHKHHZCBQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N4S.C18H11N3O6.CNS.Ru/c1-10-2-5-16(31-10)11-3-4-15(27-9-11)18-28-17(29-30-18)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26;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;/h2-9H,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;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 977.85 g/mol, XLogP of 9.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-5-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).