[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

C49H42F6N8O6RuS — CID 140687516

IUPAC[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
SMILESO=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C25H25F6N5S.C24H17N3O6.Ru/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-20(18(32)13-22(34)24(26,27)28)36-21(12-15)19(33)14-23(35)25(29,30)31;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;/h7-14,32-35H,2-6H2,1H3;1-17H;/q-2;;+2/b8-7+,18-13-,19-14-,34-22-,35-23+;8-3+,9-4+,10-5+;
InChIKeyAFTJPMFGPQROGL-BGWQSGPJSA-N
MW1086.05 g/mol
LogP13.02
Rot. Bonds22

About [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 140687516) has the molecular formula C49H42F6N8O6RuS and a molecular weight of 1086.05 g/mol. Its IUPAC name is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
PubChem CID140687516
Molecular FormulaC49H42F6N8O6RuS
Molecular Weight1086.05 g/mol
Exact Mass1086.19
IUPAC Name[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
SMILESO=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[Ru+2]
InChIInChI=1S/C25H25F6N5S.C24H17N3O6.Ru/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-20(18(32)13-22(34)24(26,27)28)36-21(12-15)19(33)14-23(35)25(29,30)31;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;/h7-14,32-35H,2-6H2,1H3;1-17H;/q-2;;+2/b8-7+,18-13-,19-14-,34-22-,35-23+;8-3+,9-4+,10-5+;
InChIKeyAFTJPMFGPQROGL-BGWQSGPJSA-N
XLogP13.02
TPSA225.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.05
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) with MolForge

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Related Compounds

2,6-Dipyridin-2-ylpyridine;4-(5-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578643
2,6-Dipyridin-2-ylpyridine;4-[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578649
4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
CID 140655778
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
CID 140655798
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxy-2-pyridin-2-ylethenyl]-6-[4-[(E)-2-formyloxy-2-pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-1-pyridin-2-ylethenyl] formate;ruthenium(2+)
CID 140687196
2,6-bis[4-[(E)-but-1-enyl]-2-pyridinyl]-4-ethylpyridine;chlororuthenium(1+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide
CID 140687208
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687214
[(1E,3E)-4-[2-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687230
[(Z)-1-[4-(ditert-butylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687232
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687252
[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687262
[5-[2-[4-(5-formyloxythiophen-2-yl)-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687268

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 140687516) is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[Ru+2].
What is the InChIKey of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 AFTJPMFGPQROGL-BGWQSGPJSA-N. The full InChI is InChI=1S/C25H25F6N5S.C24H17N3O6.Ru/c1-2-3-4-5-6-16-9-10-17(37-16)8-7-15-11-20(18(32)13-22(34)24(26,27)28)36-21(12-15)19(33)14-23(35)25(29,30)31;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;/h7-14,32-35H,2-6H2,1H3;1-17H;/q-2;;+2/b8-7+,18-13-,19-14-,34-22-,35-23+;8-3+,9-4+,10-5+;.
What are the key properties of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 1086.05 g/mol, XLogP of 13.02, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(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 140687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).