2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

C48H41F5N6O6Ru — CID 153445622

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 153445622) has the molecular formula C48H41F5N6O6Ru and a molecular weight of 993.95 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• PubChem CID: 153445622
• Molecular Formula: C48H41F5N6O6Ru
• Molecular Weight: 993.95 g/mol
• Exact Mass: 994.21
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• SMILES: CCCCC(CC)CCc1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C24H24F5N3.C24H17N3O6.Ru/c1-3-5-6-15(4-2)7-8-16-11-20(18-10-9-17(25)13-19(18)26)30-21(12-16)22-14-23(32-31-22)24(27,28)29;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;/h9,11-15H,3-8H2,1-2H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+
• InChIKey: KQTAIAWHAGWJHZ-ZQCFWGKCSA-N
• XLogP: 10.65
• TPSA: 157.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.95
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 153445622) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is CCCCC(CC)CCc1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The InChIKey is KQTAIAWHAGWJHZ-ZQCFWGKCSA-N. The full InChI is InChI=1S/C24H24F5N3.C24H17N3O6.Ru/c1-3-5-6-15(4-2)7-8-16-11-20(18-10-9-17(25)13-19(18)26)30-21(12-16)22-14-23(32-31-22)24(27,28)29;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;/h9,11-15H,3-8H2,1-2H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) has a molecular weight of 993.95 g/mol, XLogP of 10.65, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-ethylheptyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is sourced from PubChem (CID 153445622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).