[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C48H36F3N7O6RuS4 — CID 153435220

IUPAC[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
SMILESCC#Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2cscc2CC(C)C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H19N3O6S2.C17H17F3N3S.CNS.Ru/c1-2-3-26-28-29(37-11-10-36-28)30(41-26)27-5-4-25(40-27)18-6-8-31-21(12-18)23-14-20(39-17-35)15-24(33-23)22-13-19(38-16-34)7-9-32-22;1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20;2-1-3;/h4-9,12-17H,10-11H2,1H3;3-4,6-10,21-22H,5H2,1-2H3;;/q;2*-1;+2/b;14-7-,22-16-;;
InChIKeyKQCDUYDKWFKYKF-UGCLXISFSA-N
MW1093.19 g/mol
LogP12.52
Rot. Bonds13

About [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 153435220) has the molecular formula C48H36F3N7O6RuS4 and a molecular weight of 1093.19 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
PubChem CID153435220
Molecular FormulaC48H36F3N7O6RuS4
Molecular Weight1093.19 g/mol
Exact Mass1093.06
IUPAC Name[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
SMILESCC#Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2cscc2CC(C)C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H19N3O6S2.C17H17F3N3S.CNS.Ru/c1-2-3-26-28-29(37-11-10-36-28)30(41-26)27-5-4-25(40-27)18-6-8-31-21(12-18)23-14-20(39-17-35)15-24(33-23)22-13-19(38-16-34)7-9-32-22;1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20;2-1-3;/h4-9,12-17H,10-11H2,1H3;3-4,6-10,21-22H,5H2,1-2H3;;/q;2*-1;+2/b;14-7-,22-16-;;
InChIKeyKQCDUYDKWFKYKF-UGCLXISFSA-N
XLogP12.52
TPSA192.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.19
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

[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
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687222
[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-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 153435220) is [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CC#Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2.[H]/N=C(/C=C(\[NH-])c1cc(-c2cscc2CC(C)C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?
The InChIKey is KQCDUYDKWFKYKF-UGCLXISFSA-N. The full InChI is InChI=1S/C30H19N3O6S2.C17H17F3N3S.CNS.Ru/c1-2-3-26-28-29(37-11-10-36-28)30(41-26)27-5-4-25(40-27)18-6-8-31-21(12-18)23-14-20(39-17-35)15-24(33-23)22-13-19(38-16-34)7-9-32-22;1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20;2-1-3;/h4-9,12-17H,10-11H2,1H3;3-4,6-10,21-22H,5H2,1-2H3;;/q;2*-1;+2/b;14-7-,22-16-;;.
What are the key properties of [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?
[2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1093.19 g/mol, XLogP of 12.52, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 153435220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).