[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate

C49H39F3N8O5RuS4 — CID 153435235

IUPAC[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate
SMILESCc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/N=C(/[NH-])c1cc(-c2occc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H19N3O4S3.C18H20F3N4O.CNS.Ru/c1-18-22(8-11-38-18)28-3-5-30(40-28)29-4-2-27(39-29)19-6-9-31-23(12-19)25-14-21(37-17-35)15-26(33-25)24-13-20(36-16-34)7-10-32-24;1-2-3-4-5-6-12-8-10-26-15(12)13-7-9-24-14(11-13)16(22)25-17(23)18(19,20)21;2-1-3;/h2-17H,1H3;7-11H,2-6H2,1H3,(H2-,22,23,25);;/q;2*-1;+2
InChIKeyQZVDIEVKTWRELC-UHFFFAOYSA-N
MW1106.23 g/mol
LogP14.23
Rot. Bonds16

About [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate

[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate (PubChem CID 153435235) has the molecular formula C49H39F3N8O5RuS4 and a molecular weight of 1106.23 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate
PubChem CID153435235
Molecular FormulaC49H39F3N8O5RuS4
Molecular Weight1106.23 g/mol
Exact Mass1106.09
IUPAC Name[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate
SMILESCc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/N=C(/[NH-])c1cc(-c2occc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H19N3O4S3.C18H20F3N4O.CNS.Ru/c1-18-22(8-11-38-18)28-3-5-30(40-28)29-4-2-27(39-29)19-6-9-31-23(12-19)25-14-21(37-17-35)15-26(33-25)24-13-20(36-16-34)7-10-32-24;1-2-3-4-5-6-12-8-10-26-15(12)13-7-9-24-14(11-13)16(22)25-17(23)18(19,20)21;2-1-3;/h2-17H,1H3;7-11H,2-6H2,1H3,(H2-,22,23,25);;/q;2*-1;+2
InChIKeyQZVDIEVKTWRELC-UHFFFAOYSA-N
XLogP14.23
TPSA199.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.23
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);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
[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
[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
[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
[2,6-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
[(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
[2,6-bis[4-[(E)-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 140687314
[(E)-[3-[2-[4-formyloxy-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] 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 140687351
[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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687367
[2,6-bis(2-formyloxyfuro[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 140687374
[(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-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687378

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate (CID 153435235) is [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate is Cc1sccc1-c1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[H]/N=C(/N=C(/[NH-])c1cc(-c2occc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate?
The InChIKey is QZVDIEVKTWRELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O4S3.C18H20F3N4O.CNS.Ru/c1-18-22(8-11-38-18)28-3-5-30(40-28)29-4-2-27(39-29)19-6-9-31-23(12-19)25-14-21(37-17-35)15-26(33-25)24-13-20(36-16-34)7-10-32-24;1-2-3-4-5-6-12-8-10-26-15(12)13-7-9-24-14(11-13)16(22)25-17(23)18(19,20)21;2-1-3;/h2-17H,1H3;7-11H,2-6H2,1H3,(H2-,22,23,25);;/q;2*-1;+2.
What are the key properties of [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate?
[2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate has a molecular weight of 1106.23 g/mol, XLogP of 14.23, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-[5-(2-methylthiophen-3-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[C-[4-(3-hexylfuran-2-yl)-2-pyridinyl]-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).