[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)

C61H58F12N8O8Ru — CID 153445656

About [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)

[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+) (PubChem CID 153445656) has the molecular formula C61H58F12N8O8Ru and a molecular weight of 1360.23 g/mol. Its IUPAC name is [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+).

Molecular Properties

• Compound Name: [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)
• PubChem CID: 153445656
• Molecular Formula: C61H58F12N8O8Ru
• Molecular Weight: 1360.23 g/mol
• Exact Mass: 1360.32
• IUPAC Name: [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)
• SMILES: O=CO/C=C/c1cc(-c2cc(/C=C/OC=O)c(C(F)(F)F)cn2)nc(-c2cc(/C=C/OC=O)c(C(F)(F)F)cn2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[Ru+2]
• InChI: InChI=1S/C35H43F6N5O2.C26H15F6N3O6.Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-26(25(42)22-31(43)34(36,37)38)44-27(21-24)28-23-32(46-45-28)35(39,40)41;27-25(28,29)19-11-33-21(9-17(19)2-5-40-14-37)23-7-16(1-4-39-13-36)8-24(35-23)22-10-18(3-6-41-15-38)20(12-34-22)26(30,31)32;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;1-15H;/q-2;;+2/b25-22+,43-31-;4-1+,5-2+,6-3+
• InChIKey: DTHODXXGXUPXPF-GQHFDYADSA-N
• XLogP: 16.91
• TPSA: 223.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.23
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	1
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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)?

The IUPAC name of [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+) (CID 153445656) is [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+).

What is the SMILES notation for [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)?

The canonical SMILES for [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+) is O=CO/C=C/c1cc(-c2cc(/C=C/OC=O)c(C(F)(F)F)cn2)nc(-c2cc(/C=C/OC=O)c(C(F)(F)F)cn2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[Ru+2].

What is the InChIKey of [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)?

The InChIKey is DTHODXXGXUPXPF-GQHFDYADSA-N. The full InChI is InChI=1S/C35H43F6N5O2.C26H15F6N3O6.Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-26(25(42)22-31(43)34(36,37)38)44-27(21-24)28-23-32(46-45-28)35(39,40)41;27-25(28,29)19-11-33-21(9-17(19)2-5-40-14-37)23-7-16(1-4-39-13-36)8-24(35-23)22-10-18(3-6-41-15-38)20(12-34-22)26(30,31)32;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;1-15H;/q-2;;+2/b25-22+,43-31-;4-1+,5-2+,6-3+;.

What are the key properties of [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+)?

[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+) has a molecular weight of 1360.23 g/mol, XLogP of 16.91, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(2,6-dioctoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+) is sourced from PubChem (CID 153445656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).