2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C48H44N6O6RuS4 — CID 58184832

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58184832) has the molecular formula C48H44N6O6RuS4 and a molecular weight of 1030.25 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• PubChem CID: 58184832
• Molecular Formula: C48H44N6O6RuS4
• Molecular Weight: 1030.25 g/mol
• Exact Mass: 1030.12
• IUPAC Name: 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• SMILES: CCCCCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6oc(CCCCCC)cc6s5)ccn4)c3)cc2o1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C34H36N2O2S2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-19-33-29(37-25)21-31(39-33)23-13-15-35-27(17-23)28-18-24(14-16-36-28)32-22-30-34(40-32)20-26(38-30)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
• InChIKey: NICKNMICPIVJOH-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 186.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.25
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58184832) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCc1cc2sc(-c3ccnc(-c4cc(-c5cc6oc(CCCCCC)cc6s5)ccn4)c3)cc2o1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The InChIKey is NICKNMICPIVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2S2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-25-19-33-29(37-25)21-31(39-33)23-13-15-35-27(17-23)28-18-24(14-16-36-28)32-22-30-34(40-32)20-26(38-30)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-22H,3-12H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2.

What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1030.25 g/mol, XLogP of 14.03, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).