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

C47H35F5N8O6RuS — CID 153445715

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 153445715) has the molecular formula C47H35F5N8O6RuS and a molecular weight of 1035.97 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• PubChem CID: 153445715
• Molecular Formula: C47H35F5N8O6RuS
• Molecular Weight: 1035.97 g/mol
• Exact Mass: 1036.14
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• SMILES: CCCCCCc1ccsc1-c1nc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)n1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C24H17N3O6.C23H18F5N5S.Ru/c28-15-31-8-3-18-1-6-25-21(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;1-2-3-4-5-6-13-9-10-34-19(13)22-30-20(15-8-7-14(24)11-16(15)25)29-21(31-22)17-12-18(33-32-17)23(26,27)28;/h1-17H;7,9-12H,2-6H2,1H3;/q;-2;+2/b8-3+,9-4+,10-5+
• InChIKey: KPRGMMVLEDNHLQ-UNWAODOFSA-N
• XLogP: 10.14
• TPSA: 183.23 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.97
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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': 'Aliphatic_long_chain', '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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 153445715) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is CCCCCCc1ccsc1-c1nc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)n1.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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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 KPRGMMVLEDNHLQ-UNWAODOFSA-N. The full InChI is InChI=1S/C24H17N3O6.C23H18F5N5S.Ru/c28-15-31-8-3-18-1-6-25-21(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;1-2-3-4-5-6-13-9-10-34-19(13)22-30-20(15-8-7-14(24)11-16(15)25)29-21(31-22)17-12-18(33-32-17)23(26,27)28;/h1-17H;7,9-12H,2-6H2,1H3;/q;-2;+2/b8-3+,9-4+,10-5+;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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 1035.97 g/mol, XLogP of 10.14, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;[(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 153445715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).