2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate

C52H54F3N7O2RuS4 — CID 140655793

About 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate

2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate (PubChem CID 140655793) has the molecular formula C52H54F3N7O2RuS4 and a molecular weight of 1095.38 g/mol. Its IUPAC name is 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate.

Molecular Properties

• Compound Name: 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate
• PubChem CID: 140655793
• Molecular Formula: C52H54F3N7O2RuS4
• Molecular Weight: 1095.38 g/mol
• Exact Mass: 1095.22
• IUPAC Name: 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate
• SMILES: CCCCCCc1sc2c(sc3c(CCCCCC)c(-c4ccnc(-c5cc(C(F)(F)F)n[n-]5)c4)sc32)c1CCCCCC.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H43F3N3S3.C16H11N3O2.CNS.Ru/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)42-33-31(24)44-32-25(17-14-11-8-5-2)30(43-34(32)33)23-19-20-39-26(21-23)27-22-29(41-40-27)35(36,37)38;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h19-22H,4-18H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: DHAZBCLOTLAXRL-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.38
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate?

The IUPAC name of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate (CID 140655793) is 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate.

What is the SMILES notation for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate?

The canonical SMILES for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate is CCCCCCc1sc2c(sc3c(CCCCCC)c(-c4ccnc(-c5cc(C(F)(F)F)n[n-]5)c4)sc32)c1CCCCCC.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate?

The InChIKey is DHAZBCLOTLAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N3S3.C16H11N3O2.CNS.Ru/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)42-33-31(24)44-32-25(17-14-11-8-5-2)30(43-34(32)33)23-19-20-39-26(21-23)27-22-29(41-40-27)35(36,37)38;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h19-22H,4-18H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate?

2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate has a molecular weight of 1095.38 g/mol, XLogP of 16.21, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate is sourced from PubChem (CID 140655793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).