[(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)

C65H66F6N8O11Ru — CID 153445742

About [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)

[(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+) (PubChem CID 153445742) has the molecular formula C65H66F6N8O11Ru and a molecular weight of 1350.35 g/mol. Its IUPAC name is [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)
• PubChem CID: 153445742
• Molecular Formula: C65H66F6N8O11Ru
• Molecular Weight: 1350.35 g/mol
• Exact Mass: 1350.38
• IUPAC Name: [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)
• SMILES: CC(=O)/C(=C\c1ccnc(-c2cc(/C=C(/OC=O)C(C)=O)cc(-c3cc(/C=C(/OC=O)C(C)=O)ccn3)n2)c1)OC=O.[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.C30H23N3O9.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;1-18(37)28(40-15-34)12-21-4-6-31-24(8-21)26-10-23(14-30(20(3)39)42-17-36)11-27(33-26)25-9-22(5-7-32-25)13-29(19(2)38)41-16-35;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;4-17H,1-3H3;/q-2;;+2/b25-22+,43-31-;28-12+,29-13+,30-14+
• InChIKey: IMBBGDRQGLYOQB-NHZLXHPISA-N
• XLogP: 14.75
• TPSA: 274.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.35
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)?

The IUPAC name of [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+) (CID 153445742) is [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+).

What is the SMILES notation for [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)?

The canonical SMILES for [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+) is CC(=O)/C(=C\c1ccnc(-c2cc(/C=C(/OC=O)C(C)=O)cc(-c3cc(/C=C(/OC=O)C(C)=O)ccn3)n2)c1)OC=O.[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 [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)?

The InChIKey is IMBBGDRQGLYOQB-NHZLXHPISA-N. The full InChI is InChI=1S/C35H43F6N5O2.C30H23N3O9.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;1-18(37)28(40-15-34)12-21-4-6-31-24(8-21)26-10-23(14-30(20(3)39)42-17-36)11-27(33-26)25-9-22(5-7-32-25)13-29(19(2)38)41-16-35;/h15-17,20-23,42-43H,3-14,18-19H2,1-2H3;4-17H,1-3H3;/q-2;;+2/b25-22+,43-31-;28-12+,29-13+,30-14+;.

What are the key properties of [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+)?

[(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+) has a molecular weight of 1350.35 g/mol, XLogP of 14.75, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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;[(E)-1-[2-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-6-[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-3-oxobut-1-en-2-yl] formate;ruthenium(2+) is sourced from PubChem (CID 153445742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).