ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate

C48H43F12N7O6RuS — CID 140687493

IUPACruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate
SMILESO=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H20F9N3O6.C17H23F3N3.CNS.Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;1-2-3-4-5-6-7-8-13-9-10-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h1-11,15-17H,12-14H2;9-12,21-22H,2-8H2,1H3;;/q;2*-1;+2/b21-5+,22-6+,23-7+;14-12-,22-16-;;
InChIKeyPRSDRGWDMTUDFX-IKQLCOHHSA-N
MW1175.03 g/mol
LogP14.22
Rot. Bonds23

About ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate

ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate (PubChem CID 140687493) has the molecular formula C48H43F12N7O6RuS and a molecular weight of 1175.03 g/mol. Its IUPAC name is ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate.

Molecular Properties

Compound Nameruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate
PubChem CID140687493
Molecular FormulaC48H43F12N7O6RuS
Molecular Weight1175.03 g/mol
Exact Mass1175.18
IUPAC Nameruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate
SMILESO=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H20F9N3O6.C17H23F3N3.CNS.Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;1-2-3-4-5-6-7-8-13-9-10-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h1-11,15-17H,12-14H2;9-12,21-22H,2-8H2,1H3;;/q;2*-1;+2/b21-5+,22-6+,23-7+;14-12-,22-16-;;
InChIKeyPRSDRGWDMTUDFX-IKQLCOHHSA-N
XLogP14.22
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.03
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

2,6-Dipyridin-2-ylpyridine;propan-2-one;pyridine;ruthenium(2+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;dihexafluorophosphate
CID 168348690
[(Z)-1-[4-[bis(trimethylsilyl)amino]-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 140687202
[(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
[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-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 140687241
[(Z)-1-[4-[4-[di(propan-2-yl)amino]-N-[4-[di(propan-2-yl)amino]phenyl]anilino]-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 140687246
[(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
[(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-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140687280
[(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-3-imino-1-(4-thianthren-1-yl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
CID 140687283
[(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-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687290

Frequently Asked Questions

What is the IUPAC name of ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate?
The IUPAC name of ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate (CID 140687493) is ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate.
What is the SMILES notation for ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate?
The canonical SMILES for ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate is O=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(CCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate?
The InChIKey is PRSDRGWDMTUDFX-IKQLCOHHSA-N. The full InChI is InChI=1S/C30H20F9N3O6.C17H23F3N3.CNS.Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;1-2-3-4-5-6-7-8-13-9-10-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h1-11,15-17H,12-14H2;9-12,21-22H,2-8H2,1H3;;/q;2*-1;+2/b21-5+,22-6+,23-7+;14-12-,22-16-;;.
What are the key properties of ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate?
ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate has a molecular weight of 1175.03 g/mol, XLogP of 14.22, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octyl-2-pyridinyl)but-1-enyl]azanide;[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;isothiocyanate is sourced from PubChem (CID 140687493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).