[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C45H32F3N7O4RuS4 — CID 140780323

IUPAC[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cc5sccc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H13N3O4S2.C19H19F3N3S.CNS.Ru/c29-14-31-17-4-7-27-21(10-17)23-12-18(32-15-30)11-22(28-23)20-9-16(3-6-26-20)1-2-19-13-25-24(34-19)5-8-33-25;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2
InChIKeyWIZFIYHHOVCGCE-UHFFFAOYSA-N
MW1021.13 g/mol
LogP11.58
Rot. Bonds13

About [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780323) has the molecular formula C45H32F3N7O4RuS4 and a molecular weight of 1021.13 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140780323
Molecular FormulaC45H32F3N7O4RuS4
Molecular Weight1021.13 g/mol
Exact Mass1021.04
IUPAC Name[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cc5sccc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H13N3O4S2.C19H19F3N3S.CNS.Ru/c29-14-31-17-4-7-27-21(10-17)23-12-18(32-15-30)11-22(28-23)20-9-16(3-6-26-20)1-2-19-13-25-24(34-19)5-8-33-25;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2
InChIKeyWIZFIYHHOVCGCE-UHFFFAOYSA-N
XLogP11.58
TPSA153.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.13
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
[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
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687274
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-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780323) is [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cc5sccc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is WIZFIYHHOVCGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N3O4S2.C19H19F3N3S.CNS.Ru/c29-14-31-17-4-7-27-21(10-17)23-12-18(32-15-30)11-22(28-23)20-9-16(3-6-26-20)1-2-19-13-25-24(34-19)5-8-33-25;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2.
What are the key properties of [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
[2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1021.13 g/mol, XLogP of 11.58, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-(2-thieno[3,2-b]thiophen-5-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).