2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate

C34H29F7N6O6RuS2 — CID 58471107

About 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate

2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (PubChem CID 58471107) has the molecular formula C34H29F7N6O6RuS2 and a molecular weight of 915.83 g/mol. Its IUPAC name is 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
• PubChem CID: 58471107
• Molecular Formula: C34H29F7N6O6RuS2
• Molecular Weight: 915.83 g/mol
• Exact Mass: 916.05
• IUPAC Name: 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
• SMILES: CC(F)(F)CCOCc1ccnc(-c2cc(COCC(F)(F)CC(F)(F)F)ccn2)c1.O=COc1ccnc(-c2cc(OC=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C20H21F7N2O2.C12H8N2O4.2CNS.Ru/c1-18(21,22)4-7-30-10-14-2-5-28-16(8-14)17-9-15(3-6-29-17)11-31-13-19(23,24)12-20(25,26)27;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h2-3,5-6,8-9H,4,7,10-13H2,1H3;1-8H;;;/q;;2*-1;+2
• InChIKey: JXNWAFRACCAFOA-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 167.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.83
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The IUPAC name of 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate (CID 58471107) is 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate is CC(F)(F)CCOCc1ccnc(-c2cc(COCC(F)(F)CC(F)(F)F)ccn2)c1.O=COc1ccnc(-c2cc(OC=O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

The InChIKey is JXNWAFRACCAFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F7N2O2.C12H8N2O4.2CNS.Ru/c1-18(21,22)4-7-30-10-14-2-5-28-16(8-14)17-9-15(3-6-29-17)11-31-13-19(23,24)12-20(25,26)27;15-7-17-9-1-3-13-11(5-9)12-6-10(18-8-16)2-4-14-12;2*2-1-3;/h2-3,5-6,8-9H,4,7,10-13H2,1H3;1-8H;;;/q;;2*-1;+2.

What are the key properties of 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate?

2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate has a molecular weight of 915.83 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,3-difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58471107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).