[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C58H48F3N7O12RuS5 — CID 153435289

IUPAC[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCc1sc(-c2sc(-c3sc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C36H25N3O10S3.C21H23F3N3O2S.CNS.Ru/c1-18-26-27(43-7-6-42-26)33(50-18)34-30-31(47-11-10-46-30)36(52-34)35-29-28(44-8-9-45-29)32(51-35)19-2-4-37-22(12-19)24-14-21(49-17-41)15-25(39-24)23-13-20(48-16-40)3-5-38-23;1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24;2-1-3;/h2-5,12-17H,6-11H2,1H3;7-8,11-12,25-26H,2-6,9-10H2,1H3;;/q;2*-1;+2/b;14-12-,26-17-;;
InChIKeyHWKFXQJPMYIFJA-KPJJXDFYSA-N
MW1353.46 g/mol
LogP14.42
Rot. Bonds17

About [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 153435289) has the molecular formula C58H48F3N7O12RuS5 and a molecular weight of 1353.46 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID153435289
Molecular FormulaC58H48F3N7O12RuS5
Molecular Weight1353.46 g/mol
Exact Mass1353.10
IUPAC Name[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCc1sc(-c2sc(-c3sc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C36H25N3O10S3.C21H23F3N3O2S.CNS.Ru/c1-18-26-27(43-7-6-42-26)33(50-18)34-30-31(47-11-10-46-30)36(52-34)35-29-28(44-8-9-45-29)32(51-35)19-2-4-37-22(12-19)24-14-21(49-17-41)15-25(39-24)23-13-20(48-16-40)3-5-38-23;1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24;2-1-3;/h2-5,12-17H,6-11H2,1H3;7-8,11-12,25-26H,2-6,9-10H2,1H3;;/q;2*-1;+2/b;14-12-,26-17-;;
InChIKeyHWKFXQJPMYIFJA-KPJJXDFYSA-N
XLogP14.42
TPSA247.95 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.46
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

2,6-Dipyridin-2-ylpyridine;4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578644
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687212
[5-[2-[4-formyloxy-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 140687225
[(E)-2-[2-[6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-4-(4-formyloxyphenyl)-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 140687235
[2-[2-formyloxy-7-(4-formyloxy-2-pyridinyl)thieno[2,3-c]pyridin-5-yl]-4-pyridinyl] 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 140687257
[1-[4-formyloxy-6-(7-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-7-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687264
[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
2-[2-[4-formyloxy-6-[4-(2-formyloxyethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethynyl 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 140687282
[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] 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 140687285
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] 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 140687294
4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;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 140687305
[(E)-2-[2-[4-formyloxy-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 140687310

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 153435289) is [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is Cc1sc(-c2sc(-c3sc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4c3OCCO4)c3c2OCCO3)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is HWKFXQJPMYIFJA-KPJJXDFYSA-N. The full InChI is InChI=1S/C36H25N3O10S3.C21H23F3N3O2S.CNS.Ru/c1-18-26-27(43-7-6-42-26)33(50-18)34-30-31(47-11-10-46-30)36(52-34)35-29-28(44-8-9-45-29)32(51-35)19-2-4-37-22(12-19)24-14-21(49-17-41)15-25(39-24)23-13-20(48-16-40)3-5-38-23;1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24;2-1-3;/h2-5,12-17H,6-11H2,1H3;7-8,11-12,25-26H,2-6,9-10H2,1H3;;/q;2*-1;+2/b;14-12-,26-17-;;.
What are the key properties of [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
[2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1353.46 g/mol, XLogP of 14.42, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-[7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 153435289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).